N-{1-[(3-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 531327
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: c1(n(ncc1C)Cc1cc(Cl)ccc1)NC(=O)c1cc(=O)[nH]c(c1)C
• Canonical SMILES: Clc1cccc(c1)Cn1ncc(c1NC(=O)c1cc(C)[nH]c(=O)c1)C
• InChI: InChI=1S/C18H17ClN4O2/c1-11-9-20-23(10-13-4-3-5-15(19)7-13)17(11)22-18(25)14-6-12(2)21-16(24)8-14/h3-9H,10H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: KOBWMSVWHLOUSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-{2-[(3-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-2-methyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-[1-(3-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.465537
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4473228
• LogD (pH = 7.4): 2.447347
• Log P: 2.4473805
• 摩尔折射率: 110.7562 cm^3
• 极化性: 36.233665 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.93
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4