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

• ChemBase编号: 584985
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)c1cc(n[nH]1)C1CC1)(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-22(2)11-19(24-21(28)18-10-17(25-26-18)14-8-9-14)16-13-23-27(20(16)12-22)15-6-4-3-5-7-15/h3-7,10,13-14,19H,8-9,11-12H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: GJAJPRLTDUIRDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.708319
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.332964
• LogD (pH = 7.4): 3.331078
• Log P: 3.333158
• 摩尔折射率: 109.8 cm^3
• 极化性: 41.5991 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: 3.2
• LOG S: -4.67
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4