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

• ChemBase编号: 500784
• 分子式: C24H25N7O2
• 平均质量: 443.501
• 单一同位素质量: 443.20697308
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)c1ccc(n2nnnc2)cc1)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C24H25N7O2/c1-24(2)12-21(27-23(32)16-4-6-17(7-5-16)30-15-25-28-29-30)20-14-26-31(22(20)13-24)18-8-10-19(33-3)11-9-18/h4-11,14-15,21H,12-13H2,1-3H3,(H,27,32)
• InChIKey: RTBCIMVTQOPVNT-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]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.727456
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0774834
• LogD (pH = 7.4): 3.0775588
• Log P: 3.0775597
• 摩尔折射率: 127.6425 cm^3
• 极化性: 47.913567 Å^3
• 极化表面积: 99.75 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: 8
• 质子供体: 1
• Log P: 4.54
• LOG S: -6.52
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 4