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

• ChemBase编号: 481591
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CCn1nnnc1)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)CCn1cnnn1
• InChI: InChI=1S/C20H25N7O2/c1-20(2)10-17(23-19(28)8-9-26-13-21-24-25-26)16-12-22-27(18(16)11-20)14-4-6-15(29-3)7-5-14/h4-7,12-13,17H,8-11H2,1-3H3,(H,23,28)
• InChIKey: HPTAUAMLWDGHQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.850362
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4769384
• LogD (pH = 7.4): 1.4770133
• Log P: 1.4770143
• 摩尔折射率: 121.712 cm^3
• 极化性: 41.56701 Å^3
• 极化表面积: 99.75 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: 8
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.54
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 5