1-(1H-indazol-6-yl)-4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-2-one

• ChemBase编号: 596328
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(=O)N(c2cc3[nH]ncc3cc2)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCN(C(=O)C1)c1ccc2c(c1)[nH]nc2)C)C
• InChI: InChI=1S/C20H24N6O2/c1-13(2)8-15-9-18(24(3)23-15)20(28)25-6-7-26(19(27)12-25)16-5-4-14-11-21-22-17(14)10-16/h4-5,9-11,13H,6-8,12H2,1-3H3,(H,21,22)
• InChIKey: OQLCRNOXYRBVOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indazol-6-yl)-4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-2-one
• IUPAC传统名: 1-(1H-indazol-6-yl)-4-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperazin-2-one
• 别名: 1-(1H-indazol-6-yl)-4-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.854825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1103768
• LogD (pH = 7.4): 1.1104652
• Log P: 1.1104814
• 摩尔折射率: 117.6026 cm^3
• 极化性: 40.764404 Å^3
• 极化表面积: 87.12 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: 0.38
• LOG S: -2.3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4