N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 575603
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: n1(c2c(CNC(=O)c3[nH]nc(c3)C)cccn2)cnc2c1cccc2
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C18H16N6O/c1-12-9-15(23-22-12)18(25)20-10-13-5-4-8-19-17(13)24-11-21-14-6-2-3-7-16(14)24/h2-9,11H,10H2,1H3,(H,20,25)(H,22,23)
• InChIKey: XESFFRMDDRNSMO-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-5-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.871985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5274208
• LogD (pH = 7.4): 1.6686114
• Log P: 1.6722684
• 摩尔折射率: 104.8628 cm^3
• 极化性: 36.189465 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: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.39
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4