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

• ChemBase编号: 768180
• 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)c1[nH]nc(c1)CC)(C)C
• Canonical SMILES: CCc1cc([nH]n1)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-4-14-10-17(25-24-14)20(27)23-18-11-21(2,3)12-19-16(18)13-22-26(19)15-8-6-5-7-9-15/h5-10,13,18H,4,11-12H2,1-3H3,(H,23,27)(H,24,25)
• InChIKey: LLPUBZXNKKHOSX-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)-3-ethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-5-ethyl-2H-pyrazole-3-carboxamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-ethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.805776
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2536688
• LogD (pH = 7.4): 3.252234
• Log P: 3.2538977
• 摩尔折射率: 107.0277 cm^3
• 极化性: 40.487034 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.53
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4