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

• ChemBase编号: 599781
• 分子式: C14H12ClN5OS
• 平均质量: 333.79598
• 单一同位素质量: 333.04510871
• SMILES: c1(n(ncc1C)Cc1c(Cl)cccc1)NC(=O)c1nnsc1
• Canonical SMILES: Cc1cnn(c1NC(=O)c1csnn1)Cc1ccccc1Cl
• InChI: InChI=1S/C14H12ClN5OS/c1-9-6-16-20(7-10-4-2-3-5-11(10)15)13(9)17-14(21)12-8-22-19-18-12/h2-6,8H,7H2,1H3,(H,17,21)
• InChIKey: UWHAGWOOCADYEX-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}-1,2,3-thiadiazole-4-carboxamide
• IUPAC传统名: N-{2-[(2-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-1,2,3-thiadiazole-4-carboxamide
• 别名: N-[1-(2-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-1,2,3-thiadiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.758586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.398752
• LogD (pH = 7.4): 3.3986275
• Log P: 3.3988087
• 摩尔折射率: 98.1328 cm^3
• 极化性: 31.780607 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.03
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4