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

• ChemBase编号: 429528
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCc1ncccc1C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)NCc1ncccc1C
• InChI: InChI=1S/C20H20N6O/c1-13-6-5-9-21-18(13)11-22-20(27)17-10-15(24-25-17)12-26-14(2)23-16-7-3-4-8-19(16)26/h3-10H,11-12H2,1-2H3,(H,22,27)(H,24,25)
• InChIKey: PCBPQIITQYMWIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[(3-methylpyridin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[(3-methylpyridin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[(3-methylpyridin-2-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.592341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4056553
• LogD (pH = 7.4): 2.0693233
• Log P: 2.1167636
• 摩尔折射率: 103.0612 cm^3
• 极化性: 39.708557 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -1.41
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5