N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 363631
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)c1cn(nc1)C(C)C)(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-15(2)26-14-16(12-23-26)21(28)25-19-10-22(3,4)11-20-18(19)13-24-27(20)17-8-6-5-7-9-17/h5-9,12-15,19H,10-11H2,1-4H3,(H,25,28)
• InChIKey: YGSUDNGQVXAVEG-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-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-1-isopropylpyrazole-4-carboxamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.39309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3989615
• LogD (pH = 7.4): 3.399048
• Log P: 3.3990495
• 摩尔折射率: 122.3152 cm^3
• 极化性: 42.327652 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: 4.18
• LOG S: -6.91
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3