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

• ChemBase编号: 393802
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(c2c(cn1)C(NC(=O)CN1CC(=O)NCC1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)CN1CCNC(=O)C1
• InChI: InChI=1S/C21H27N5O2/c1-14-5-3-7-18(15(14)2)26-19-8-4-6-17(16(19)11-23-26)24-21(28)13-25-10-9-22-20(27)12-25/h3,5,7,11,17H,4,6,8-10,12-13H2,1-2H3,(H,22,27)(H,24,28)
• InChIKey: VTADHSLWVKKUGL-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-(3-oxopiperazin-1-yl)acetamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(3-oxopiperazin-1-yl)acetamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(3-oxopiperazin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.5539665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.347705
• LogD (pH = 7.4): 1.3974264
• Log P: 1.3980991
• 摩尔折射率: 108.8961 cm^3
• 极化性: 41.751255 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.44
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4