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

• ChemBase编号: 529672
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(c2c(cn1)C(NC(=O)CCN)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: NCCC(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C18H24N4O/c1-12-5-3-7-16(13(12)2)22-17-8-4-6-15(14(17)11-20-22)21-18(23)9-10-19/h3,5,7,11,15H,4,6,8-10,19H2,1-2H3,(H,21,23)
• InChIKey: CNGLEZSPMJMMPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.603833
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.83789045
• LogD (pH = 7.4): 0.38474643
• Log P: 2.0962915
• 摩尔折射率: 92.6917 cm^3
• 极化性: 35.75239 Å^3
• 极化表面积: 72.94 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: 2.81
• LOG S: -3.88
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4