5-chloro-3-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 584356
• 分子式: C21H21ClN4O2
• 平均质量: 396.87004
• 单一同位素质量: 396.13530361
• SMILES: c1(C(=O)N2CCC(c3c(c4c(C)cccc4)cn[nH]3)CC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C21H21ClN4O2/c1-13-4-2-3-5-16(13)18-12-24-25-19(18)14-6-8-26(9-7-14)21(28)17-10-15(22)11-23-20(17)27/h2-5,10-12,14H,6-9H2,1H3,(H,23,27)(H,24,25)
• InChIKey: DUPGRHUKBXXNTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-{4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-chloro-3-({4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.237266
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3310413
• LogD (pH = 7.4): 2.3256257
• Log P: 2.3311782
• 摩尔折射率: 111.0563 cm^3
• 极化性: 42.409348 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.61
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3