N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-methyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 649939
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCn1c(ncc1)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CCn1ccnc1C
• InChI: InChI=1S/C24H31N5O/c1-17-25-13-15-28(17)14-12-23(30)27-21-6-5-7-22-20(21)16-26-29(22)19-10-8-18(9-11-19)24(2,3)4/h8-11,13,15-16,21H,5-7,12,14H2,1-4H3,(H,27,30)
• InChIKey: UBNWVXFIVRIXFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-methyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-methylimidazol-1-yl)propanamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-methyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.125317
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4289296
• LogD (pH = 7.4): 3.1977649
• Log P: 3.4414806
• 摩尔折射率: 119.7066 cm^3
• 极化性: 46.155148 Å^3
• 极化表面积: 64.74 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: 5
• 质子供体: 1
• Log P: 3.9
• LOG S: -6.97
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6