N-{1-[(3-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-methoxypyridine-4-carboxamide

• ChemBase编号: 496811
• 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(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)Nc1c(C)cnn1Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H17ClN4O2/c1-12-10-21-23(11-13-4-3-5-15(19)8-13)17(12)22-18(24)14-6-7-20-16(9-14)25-2/h3-10H,11H2,1-2H3,(H,22,24)
• InChIKey: GUHIIOMKVQJROV-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}-2-methoxypyridine-4-carboxamide
• IUPAC传统名: N-{2-[(3-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-2-methoxypyridine-4-carboxamide
• 别名: N-[1-(3-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-methoxyisonicotinamide

理论计算性质

JChem

• Acid pKa: 12.9500475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6432755
• LogD (pH = 7.4): 3.6433327
• Log P: 3.6433346
• 摩尔折射率: 108.8266 cm^3
• 极化性: 36.37795 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.38
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5