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

• ChemBase编号: 840176
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)c1ncc(nc1)C)(C)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-14-11-23-18(13-22-14)20(27)25-17-9-21(2,3)10-19-16(17)12-24-26(19)15-7-5-4-6-8-15/h4-8,11-13,17H,9-10H2,1-3H3,(H,25,27)
• InChIKey: IBNSQMWDABNPPU-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)-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-5-methylpyrazine-2-carboxamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-5-methyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.8566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.279605
• LogD (pH = 7.4): 2.2796812
• Log P: 2.2796822
• 摩尔折射率: 104.1501 cm^3
• 极化性: 40.049175 Å^3
• 极化表面积: 72.7 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: 3.98
• LOG S: -6.2
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3