3-cyclopropyl-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 531923
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)c1cc(n[nH]1)C1CC1)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C23H27N5O2/c1-23(2)11-20(25-22(29)19-10-18(26-27-19)14-4-5-14)17-13-24-28(21(17)12-23)15-6-8-16(30-3)9-7-15/h6-10,13-14,20H,4-5,11-12H2,1-3H3,(H,25,29)(H,26,27)
• InChIKey: QPDSMXRJDPKOMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.708319
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1752927
• LogD (pH = 7.4): 3.1734068
• Log P: 3.1754868
• 摩尔折射率: 116.2632 cm^3
• 极化性: 44.11515 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.82
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5