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

• ChemBase编号: 574967
• 分子式: C16H16N8O
• 平均质量: 336.35124
• 单一同位素质量: 336.14470717
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H16N8O/c1-10-19-15(23-20-10)7-17-16(25)13-6-11(21-22-13)8-24-9-18-12-4-2-3-5-14(12)24/h2-6,9H,7-8H2,1H3,(H,17,25)(H,21,22)(H,19,20,23)
• InChIKey: PHZJJSBOSIOLEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.459404
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5883637
• LogD (pH = 7.4): 0.8416488
• Log P: 0.88298506
• 摩尔折射率: 93.0713 cm^3
• 极化性: 34.785927 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: -1.1
• LOG S: -2.02
• 极化表面积: 117.17 Å^2
• 可自由旋转的化学键: 5