2-amino-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-methylpropanamide

• ChemBase编号: 830013
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c2c(cn1)C(NC(=O)C(N)(C)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(C(N)(C)C)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C19H26N4O/c1-12-7-5-9-16(13(12)2)23-17-10-6-8-15(14(17)11-21-23)22-18(24)19(3,4)20/h5,7,9,11,15H,6,8,10,20H2,1-4H3,(H,22,24)
• InChIKey: QNVDVIGAFHFHOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-methylpropanamide
• IUPAC传统名: 2-amino-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpropanamide
• 别名: 2-amino-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.969217
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.07730908
• LogD (pH = 7.4): 1.6016253
• Log P: 2.860809
• 摩尔折射率: 97.1995 cm^3
• 极化性: 37.596626 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: 3.4
• LOG S: -4.48
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3