N-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 731749
• 分子式: C16H16ClN5OS2
• 平均质量: 393.91414
• 单一同位素质量: 393.04847984
• SMILES: c1(n(ncc1C)Cc1c(Cl)cccc1)NC(=O)CSc1sc(nn1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1ccccc1Cl)CSc1nnc(s1)C
• InChI: InChI=1S/C16H16ClN5OS2/c1-10-7-18-22(8-12-5-3-4-6-13(12)17)15(10)19-14(23)9-24-16-21-20-11(2)25-16/h3-7H,8-9H2,1-2H3,(H,19,23)
• InChIKey: LEWRIWXHABCWRQ-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-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-{2-[(2-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[1-(2-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 13.728826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1438034
• LogD (pH = 7.4): 3.1438644
• Log P: 3.1438653
• 摩尔折射率: 115.1869 cm^3
• 极化性: 38.43424 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.75
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6