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

• ChemBase编号: 740875
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CN)(C)C
• Canonical SMILES: NCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C17H22N4O/c1-17(2)8-14(20-16(22)10-18)13-11-19-21(15(13)9-17)12-6-4-3-5-7-12/h3-7,11,14H,8-10,18H2,1-2H3,(H,20,22)
• InChIKey: VPYCMYQUARCNQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0478115
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0731738
• LogD (pH = 7.4): 0.6101434
• Log P: 1.4195023
• 摩尔折射率: 86.9336 cm^3
• 极化性: 34.065838 Å^3
• 极化表面积: 72.94 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: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.78
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3