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

• ChemBase编号: 741973
• 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)NCCn1cnnc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NCCn1cnnc1
• InChI: InChI=1S/C16H16N8O/c25-16(17-5-6-23-10-19-20-11-23)14-7-12(21-22-14)8-24-9-18-13-3-1-2-4-15(13)24/h1-4,7,9-11H,5-6,8H2,(H,17,25)(H,21,22)
• InChIKey: SRAXEDFDJLMFCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.621515
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44702676
• LogD (pH = 7.4): -0.19159381
• Log P: -0.16151977
• 摩尔折射率: 93.8025 cm^3
• 极化性: 34.873512 Å^3
• 极化表面积: 106.31 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: 2
• Log P: -1.32
• LOG S: -1.83
• 极化表面积: 106.31 Å^2
• 可自由旋转的化学键: 6