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

• ChemBase编号: 569916
• 分子式: C17H18N8O
• 平均质量: 350.37782
• 单一同位素质量: 350.16035724
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C17H18N8O/c1-10(16-20-11(2)21-24-16)19-17(26)14-7-12(22-23-14)8-25-9-18-13-5-3-4-6-15(13)25/h3-7,9-10H,8H2,1-2H3,(H,19,26)(H,22,23)(H,20,21,24)
• InChIKey: QZJGUERLVLTDBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.443431
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.112896
• LogD (pH = 7.4): 1.3648478
• Log P: 1.4074808
• 摩尔折射率: 97.5652 cm^3
• 极化性: 36.622894 Å^3
• 极化表面积: 117.17 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: 5
• 质子供体: 3
• Log P: -0.76
• LOG S: -2.42
• 极化表面积: 117.17 Å^2
• 可自由旋转的化学键: 5