N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 774243
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)c1n(nc(c1)C)C)(C)C
• Canonical SMILES: Cc1nn(c(c1)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1)C
• InChI: InChI=1S/C21H25N5O/c1-14-10-18(25(4)24-14)20(27)23-17-11-21(2,3)12-19-16(17)13-22-26(19)15-8-6-5-7-9-15/h5-10,13,17H,11-12H2,1-4H3,(H,23,27)
• InChIKey: DYJHTEKIIPFWGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6768386
• LogD (pH = 7.4): 2.6770353
• Log P: 2.677038
• 摩尔折射率: 117.6168 cm^3
• 极化性: 40.406208 Å^3
• 极化表面积: 64.74 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: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -6.77
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3