3-chloro-N-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}pyridine-4-carboxamide

• ChemBase编号: 595944
• 分子式: C18H17ClN4O
• 平均质量: 340.80678
• 单一同位素质量: 340.10908886
• SMILES: c1(n(ncc1C)Cc1cc(ccc1)C)NC(=O)c1c(Cl)cncc1
• Canonical SMILES: Cc1cccc(c1)Cn1ncc(c1NC(=O)c1ccncc1Cl)C
• InChI: InChI=1S/C18H17ClN4O/c1-12-4-3-5-14(8-12)11-23-17(13(2)9-21-23)22-18(24)15-6-7-20-10-16(15)19/h3-10H,11H2,1-2H3,(H,22,24)
• InChIKey: WELXOHVSKWKDOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}pyridine-4-carboxamide
• IUPAC传统名: 3-chloro-N-{4-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}pyridine-4-carboxamide
• 别名: 3-chloro-N-[4-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 12.61308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7199066
• LogD (pH = 7.4): 3.7199664
• Log P: 3.7199697
• 摩尔折射率: 107.0911 cm^3
• 极化性: 35.637737 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 1.94
• LOG S: -3.34
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4