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

• ChemBase编号: 537371
• 分子式: C21H21ClN4O2
• 平均质量: 396.87004
• 单一同位素质量: 396.13530361
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)C)cn[nH]3)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C21H21ClN4O2/c1-13-4-6-14(7-5-13)17-11-24-25-19(17)15-3-2-8-26(12-15)21(28)16-9-18(22)20(27)23-10-16/h4-7,9-11,15H,2-3,8,12H2,1H3,(H,23,27)(H,24,25)
• InChIKey: HBNFAPGKEGPBSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.242677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3725982
• LogD (pH = 7.4): 2.3672504
• Log P: 2.372735
• 摩尔折射率: 110.9575 cm^3
• 极化性: 42.4158 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: 1.79
• LOG S: -3.62
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3