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

• ChemBase编号: 681148
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: n1(c2c(CNC(=O)c3c(n[nH]c3)C)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(c1c[nH]nc1C)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C18H16N6O/c1-12-14(10-22-23-12)18(25)20-9-13-5-4-8-19-17(13)24-11-21-15-6-2-3-7-16(15)24/h2-8,10-11H,9H2,1H3,(H,20,25)(H,22,23)
• InChIKey: LUZHEBSKAAMTBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-methyl-1H-pyrazole-4-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.844573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6074021
• LogD (pH = 7.4): 1.7498825
• Log P: 1.7522672
• 摩尔折射率: 104.9853 cm^3
• 极化性: 36.188053 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -4.66
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4