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

• ChemBase编号: 574447
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CCCN1C(=O)CCCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(c(c1)C)C)CCCN1CCCCC1=O
• InChI: InChI=1S/C24H32N4O2/c1-17-11-12-19(15-18(17)2)28-22-8-5-7-21(20(22)16-25-28)26-23(29)9-6-14-27-13-4-3-10-24(27)30/h11-12,15-16,21H,3-10,13-14H2,1-2H3,(H,26,29)
• InChIKey: PTYUDJAGLRKKDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.566558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0989661
• LogD (pH = 7.4): 3.099046
• Log P: 3.0990472
• 摩尔折射率: 119.2835 cm^3
• 极化性: 45.747307 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.55
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6