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

• ChemBase编号: 396282
• 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)C)CC(CC1NC(=O)c1cc(=O)[nH][nH]1)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C20H23N5O2/c1-12-4-6-13(7-5-12)25-17-10-20(2,3)9-16(14(17)11-21-25)22-19(27)15-8-18(26)24-23-15/h4-8,11,16H,9-10H2,1-3H3,(H,22,27)(H2,23,24,26)
• InChIKey: CVGALZFRQJZASY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.957022
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3307364
• LogD (pH = 7.4): 0.7005924
• Log P: 1.9011962
• 摩尔折射率: 114.9183 cm^3
• 极化性: 39.355835 Å^3
• 极化表面积: 88.05 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: 3
• 质子供体: 3
• Log P: 2.67
• LOG S: -4.14
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 3