N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 774511
• Molecular Formular: C19H22F3N5O
• Molecular Mass: 393.4060896
• Monoisotopic Mass: 393.17764501
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1nc2c(n1C)ccc(C(F)(F)F)c2)C)C
• Canonical SMILES: O=C(NCc1nc2c(n1C)ccc(c2)C(F)(F)F)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H22F3N5O/c1-11-14(12(2)27(4)25-11)6-8-18(28)23-10-17-24-15-9-13(19(20,21)22)5-7-16(15)26(17)3/h5,7,9H,6,8,10H2,1-4H3,(H,23,28)
• InChIKey: SGJAXOICLPOGDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-{[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-{[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.146131
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.353372
• LogD (pH = 7.4): 2.4156482
• Log P: 2.41651
• Molar Refractivity: 111.0506 cm^3
• Polarizability: 37.692444 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -4.14
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6