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

• ChemBase编号: 501301
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NC1c2c(n(nc2)c2ccc(cc2)C)CC(C1)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C25H30N4O2/c1-14-7-9-18(10-8-14)29-21-12-25(5,6)11-20(19(21)13-26-29)28-24(31)22-15(2)23(17(4)30)27-16(22)3/h7-10,13,20,27H,11-12H2,1-6H3,(H,28,31)
• InChIKey: AXIONTQDTONTKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.502896
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.981667
• LogD (pH = 7.4): 3.9817123
• Log P: 3.9817433
• 摩尔折射率: 124.5156 cm^3
• 极化性: 46.811646 Å^3
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.16
• LOG S: -7.93
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4