2-[1-(2,3-dihydro-1H-inden-2-yl)-5-(1-methyl-1H-1,3-benzodiazol-5-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 323188
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1(c(nc(n1)CC(=O)N)c1cc2ncn(c2cc1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1ccc2c(c1)ncn2C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H20N6O/c1-26-12-23-17-10-15(6-7-18(17)26)21-24-20(11-19(22)28)25-27(21)16-8-13-4-2-3-5-14(13)9-16/h2-7,10,12,16H,8-9,11H2,1H3,(H2,22,28)
• InChIKey: PESXMQMMNMAWST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-(1-methyl-1H-1,3-benzodiazol-5-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-(1-methyl-1,3-benzodiazol-5-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-(1-methyl-1H-benzimidazol-5-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.8377495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.679972
• LogD (pH = 7.4): 2.8980935
• Log P: 2.901991
• 摩尔折射率: 128.1824 cm^3
• 极化性: 41.649197 Å^3
• 极化表面积: 91.62 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: 1
• Log P: 2.06
• LOG S: -3.67
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 4