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

• ChemBase编号: 706245
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)Cc1ccncc1
• InChI: InChI=1S/C21H22N6O/c1-3-26(13-16-8-10-22-11-9-16)21(28)19-12-17(24-25-19)14-27-15(2)23-18-6-4-5-7-20(18)27/h4-12H,3,13-14H2,1-2H3,(H,24,25)
• InChIKey: PBGSDRGFWDDBCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4750595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3395889
• LogD (pH = 7.4): 2.075658
• Log P: 2.1023545
• 摩尔折射率: 108.1875 cm^3
• 极化性: 41.627403 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -4.45
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5