5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 668695
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C21H22N6O/c1-14-8-15(2)23-16(9-14)11-26(3)21(28)19-10-17(24-25-19)12-27-13-22-18-6-4-5-7-20(18)27/h4-10,13H,11-12H2,1-3H3,(H,24,25)
• InChIKey: WZKGBDYDZRYNCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.490047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.706645
• LogD (pH = 7.4): 2.332586
• Log P: 2.348745
• 摩尔折射率: 108.1087 cm^3
• 极化性: 41.55267 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.56
• LOG S: -1.11
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5