1-acetyl-N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]piperidine-4-carboxamide

• ChemBase编号: 750617
• 分子式: C23H29FN4O2
• 平均质量: 412.5003632
• 单一同位素质量: 412.22745441
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)C1CCN(C(=O)C)CC1)(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C23H29FN4O2/c1-15(29)27-10-8-16(9-11-27)22(30)26-20-12-23(2,3)13-21-19(20)14-25-28(21)18-6-4-17(24)5-7-18/h4-7,14,16,20H,8-13H2,1-3H3,(H,26,30)
• InChIKey: FSQHNCWYVAXNSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.782099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.199778
• LogD (pH = 7.4): 2.1998532
• Log P: 2.1998541
• 摩尔折射率: 113.7878 cm^3
• 极化性: 43.72765 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -5.13
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3