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

• ChemBase编号: 663748
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1(c2c(cn1)C(NC(=O)CN)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: NCC(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C17H22N4O/c1-11-5-3-7-15(12(11)2)21-16-8-4-6-14(13(16)10-19-21)20-17(22)9-18/h3,5,7,10,14H,4,6,8-9,18H2,1-2H3,(H,20,22)
• InChIKey: XRFBORDNYDAPEG-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]acetamide
• IUPAC传统名: 2-amino-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
• 别名: 2-amino-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.116276
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6334019
• LogD (pH = 7.4): 1.04992
• Log P: 1.8592789
• 摩尔折射率: 87.9923 cm^3
• 极化性: 33.908443 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: 2.7
• LOG S: -3.68
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3