1-{[3-(3-methoxypiperidine-1-carbonyl)-1H-pyrazol-5-yl]methyl}-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 321169
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H23N5O2/c1-13-20-16-7-3-4-8-18(16)24(13)11-14-10-17(22-21-14)19(25)23-9-5-6-15(12-23)26-2/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3,(H,21,22)
• InChIKey: FXEULOTYAKSLPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(3-methoxypiperidine-1-carbonyl)-1H-pyrazol-5-yl]methyl}-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-{[5-(3-methoxypiperidine-1-carbonyl)-2H-pyrazol-3-yl]methyl}-2-methyl-1,3-benzodiazole
• Synonyms: 1-({3-[(3-methoxy-1-piperidinyl)carbonyl]-1H-pyrazol-5-yl}methyl)-2-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.6323519
• Log P: 1.6573348
• Molar Refractivity: 99.2379 cm^3
• Polarizability: 38.42161 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.486728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.004171

供应商提供(Chembridge)

• Log P: 1.57
• LOG S: -3.98
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1