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

• ChemBase编号: 842370
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: c1(n(ncc1C)Cc1c(Cl)cccc1)NC(=O)Cc1c(onc1C)C
• Canonical SMILES: O=C(Cc1c(C)noc1C)Nc1c(C)cnn1Cc1ccccc1Cl
• InChI: InChI=1S/C18H19ClN4O2/c1-11-9-20-23(10-14-6-4-5-7-16(14)19)18(11)21-17(24)8-15-12(2)22-25-13(15)3/h4-7,9H,8,10H2,1-3H3,(H,21,24)
• InChIKey: IHJGQDWTETYLLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.978305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0997555
• LogD (pH = 7.4): 3.0998616
• Log P: 3.099863
• 摩尔折射率: 109.4414 cm^3
• 极化性: 36.148186 Å^3
• 极化表面积: 72.95 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: 1.74
• LOG S: -3.3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5