N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 823997
• 分子式: C13H13ClN6O
• 平均质量: 304.73492
• 单一同位素质量: 304.08393675
• SMILES: c1(ncn[nH]1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1ncn[nH]1)C
• InChI: InChI=1S/C13H13ClN6O/c1-20(13(21)12-15-7-16-19-12)5-4-11-17-9-3-2-8(14)6-10(9)18-11/h2-3,6-7H,4-5H2,1H3,(H,17,18)(H,15,16,19)
• InChIKey: ZWZPIJFHVSKTNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.2085447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9572948
• LogD (pH = 7.4): 0.08451237
• Log P: 0.9192705
• 摩尔折射率: 79.6228 cm^3
• 极化性: 30.437128 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.06
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4