1-(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperidin-4-yl)-2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 404376
• Molecular Formular: C28H30F3N5O2
• Molecular Mass: 525.5653096
• Monoisotopic Mass: 525.23515989
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3ccc(Cn4nc(cc4C)C)cc3)CC1)ccc(C(F)(F)F)c2)COC
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)c1ccc(cc1)Cn1nc(cc1C)C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C28H30F3N5O2/c1-18-14-19(2)35(33-18)16-20-4-6-21(7-5-20)27(37)34-12-10-23(11-13-34)36-25-9-8-22(28(29,30)31)15-24(25)32-26(36)17-38-3/h4-9,14-15,23H,10-13,16-17H2,1-3H3
• InChIKey: ZZMVFUIVEPDKJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperidin-4-yl)-2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-(1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}piperidin-4-yl)-2-(methoxymethyl)-5-(trifluoromethyl)-1,3-benzodiazole
• Synonyms: 1-(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-piperidinyl)-2-(methoxymethyl)-5-(trifluoromethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8689516
• LogD (pH = 7.4): 3.9006927
• Log P: 3.9011114
• Molar Refractivity: 150.383 cm^3
• Polarizability: 52.577908 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.2
• LOG S: -8.38
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 5