N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 828024
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)CCn1nnnc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)CCn1cnnn1
• InChI: InChI=1S/C20H25N7O/c1-14-4-6-15(7-5-14)27-18-11-20(2,3)10-17(16(18)12-22-27)23-19(28)8-9-26-13-21-24-25-26/h4-7,12-13,17H,8-11H2,1-3H3,(H,23,28)
• InChIKey: DSRDHEFNBKPPNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.167048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.148031
• LogD (pH = 7.4): 2.148106
• Log P: 2.148107
• 摩尔折射率: 120.29 cm^3
• 极化性: 40.800255 Å^3
• 极化表面积: 90.52 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: 7
• 质子供体: 1
• Log P: 3.23
• LOG S: -5.23
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5