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

• ChemBase编号: 487531
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)c1c[nH]nc1)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1c[nH]nc1
• InChI: InChI=1S/C20H23N5O2/c1-20(2)8-17(24-19(26)13-10-21-22-11-13)16-12-23-25(18(16)9-20)14-4-6-15(27-3)7-5-14/h4-7,10-12,17H,8-9H2,1-3H3,(H,21,22)(H,24,26)
• InChIKey: GYSYYSUYSCWOQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 104.395 cm^3
• 极化性: 39.39977 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.003396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.344089
• LogD (pH = 7.4): 2.333707
• Log P: 2.3443193

Provided by Chembridge

• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 3.88
• LOG S: -5.57