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

• ChemBase ID: 776663
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: n1(c2c(CNC(=O)CCc3cn(nc3)C)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C20H20N6O/c1-25-13-15(11-24-25)8-9-19(27)22-12-16-5-4-10-21-20(16)26-14-23-17-6-2-3-7-18(17)26/h2-7,10-11,13-14H,8-9,12H2,1H3,(H,22,27)
• InChIKey: QXUOXMYUJJQKLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-(1-methylpyrazol-4-yl)propanamide
• Synonyms: N-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0245423
• LogD (pH = 7.4): 2.1670775
• Log P: 2.1693072
• Molar Refractivity: 124.2622 cm^3
• Polarizability: 40.084297 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.89
• LOG S: -4.51
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6