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

• ChemBase编号: 607987
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)CCc1cc2c(OCO2)cc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H29N3O3/c1-17-4-8-19(9-5-17)29-22-14-26(2,3)13-21(20(22)15-27-29)28-25(30)11-7-18-6-10-23-24(12-18)32-16-31-23/h4-6,8-10,12,15,21H,7,11,13-14,16H2,1-3H3,(H,28,30)
• InChIKey: XRJMEOJEVJIKGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.219154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7591195
• LogD (pH = 7.4): 4.7591944
• Log P: 4.7591953
• 摩尔折射率: 123.7049 cm^3
• 极化性: 48.195114 Å^3
• 极化表面积: 65.38 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: 5
• 质子供体: 1
• Log P: 4.95
• LOG S: -6.79
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5