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

• ChemBase编号: 681623
• 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)c1cn(nc1)CC)(C)C
• Canonical SMILES: CCn1ncc(c1)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-4-25-14-15(12-22-25)20(27)24-18-10-21(2,3)11-19-17(18)13-23-26(19)16-8-6-5-7-9-16/h5-9,12-14,18H,4,10-11H2,1-3H3,(H,24,27)
• InChIKey: DGWYAGRQUUPOGN-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-ethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-1-ethylpyrazole-4-carboxamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-1-ethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.400419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9823856
• LogD (pH = 7.4): 2.9824731
• Log P: 2.9824746
• 摩尔折射率: 117.8964 cm^3
• 极化性: 40.485085 Å^3
• 极化表面积: 64.74 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: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -6.47
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3