1,3-dimethyl-4-[6-methyl-2-(1H-pyrazol-4-yl)quinoline-4-carbonyl]piperazin-2-one

• ChemBase编号: 753648
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: N1(C(=O)c2c3c(nc(c4c[nH]nc4)c2)ccc(c3)C)C(C(=O)N(CC1)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1c[nH]nc1)C(=O)N1CCN(C(=O)C1C)C
• InChI: InChI=1S/C20H21N5O2/c1-12-4-5-17-15(8-12)16(9-18(23-17)14-10-21-22-11-14)20(27)25-7-6-24(3)19(26)13(25)2/h4-5,8-11,13H,6-7H2,1-3H3,(H,21,22)
• InChIKey: IHRSTFSYNCEUFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-[6-methyl-2-(1H-pyrazol-4-yl)quinoline-4-carbonyl]piperazin-2-one
• IUPAC传统名: 1,3-dimethyl-4-[6-methyl-2-(1H-pyrazol-4-yl)quinoline-4-carbonyl]piperazin-2-one
• 别名: 1,3-dimethyl-4-{[6-methyl-2-(1H-pyrazol-4-yl)quinolin-4-yl]carbonyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.35525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7951117
• LogD (pH = 7.4): 1.7952001
• Log P: 1.7952061
• 摩尔折射率: 102.569 cm^3
• 极化性: 40.840405 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.22
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2