N-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(pyridin-2-yl)acetamide

• ChemBase编号: 827915
• 分子式: C18H17ClN4O
• 平均质量: 340.80678
• 单一同位素质量: 340.10908886
• SMILES: c1(n(ncc1C)Cc1ccc(Cl)cc1)NC(=O)Cc1ncccc1
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1ccc(cc1)Cl)Cc1ccccn1
• InChI: InChI=1S/C18H17ClN4O/c1-13-11-21-23(12-14-5-7-15(19)8-6-14)18(13)22-17(24)10-16-4-2-3-9-20-16/h2-9,11H,10,12H2,1H3,(H,22,24)
• InChIKey: MQSWABRGCWAVHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(pyridin-2-yl)acetamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-2-(pyridin-2-yl)acetamide
• 别名: N-[1-(4-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-pyridin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.938813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5452766
• LogD (pH = 7.4): 3.572209
• Log P: 3.5725641
• 摩尔折射率: 105.7293 cm^3
• 极化性: 35.69637 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -1.94
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5