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

• ChemBase编号: 598182
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(c2c(cn1)C(NC(=O)CN1C(=O)CCC1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)CN1CCCC1=O
• InChI: InChI=1S/C21H26N4O2/c1-14-6-3-8-18(15(14)2)25-19-9-4-7-17(16(19)12-22-25)23-20(26)13-24-11-5-10-21(24)27/h3,6,8,12,17H,4-5,7,9-11,13H2,1-2H3,(H,23,26)
• InChIKey: SABNNJVOMAITFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.128724
• LogD (pH = 7.4): 2.1288035
• Log P: 2.1288044
• 摩尔折射率: 105.2281 cm^3
• 极化性: 40.223663 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.966699
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.71
• LOG S: -4.26
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4