2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)acetamide

• ChemBase编号: 645297
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(=O)n(nc1C)CC(=O)NC1Cc2c([nH]nc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C19H22N6O2/c1-13-23-25(19(27)24(13)11-14-5-3-2-4-6-14)12-18(26)21-16-7-8-17-15(9-16)10-20-22-17/h2-6,10,16H,7-9,11-12H2,1H3,(H,20,22)(H,21,26)
• InChIKey: INNYMZAKIJEDQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)acetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)acetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.309029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1322051
• LogD (pH = 7.4): 1.1323179
• Log P: 1.1323198
• 摩尔折射率: 101.0424 cm^3
• 极化性: 37.990562 Å^3
• 极化表面积: 93.69 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: 4
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.17
• 极化表面积: 97.6 Å^2
• 可自由旋转的化学键: 5