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

• ChemBase编号: 533695
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1(c2c(cn1)C(NC(=O)CN1C(=O)CCCC1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(C)cc(c1)C)CN1CCCCC1=O
• InChI: InChI=1S/C22H28N4O2/c1-15-10-16(2)12-17(11-15)26-20-7-5-6-19(18(20)13-23-26)24-21(27)14-25-9-4-3-8-22(25)28/h10-13,19H,3-9,14H2,1-2H3,(H,24,27)
• InChIKey: FTBRYFFFKKKWIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.007764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5732923
• LogD (pH = 7.4): 2.5733721
• Log P: 2.573373
• 摩尔折射率: 109.8291 cm^3
• 极化性: 42.065216 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -5.11
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4