6-chloro-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}pyridine-2-carboxamide

• ChemBase编号: 568833
• 分子式: C16H13ClN4OS
• 平均质量: 344.81862
• 单一同位素质量: 344.04985974
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)c1nc(Cl)ccc1
• Canonical SMILES: Clc1cccc(n1)C(=O)Nc1nnc(s1)Cc1ccccc1C
• InChI: InChI=1S/C16H13ClN4OS/c1-10-5-2-3-6-11(10)9-14-20-21-16(23-14)19-15(22)12-7-4-8-13(17)18-12/h2-8H,9H2,1H3,(H,19,21,22)
• InChIKey: BNENPVOJTQGQEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}pyridine-2-carboxamide
• 别名: 6-chloro-N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.851707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9874682
• LogD (pH = 7.4): 3.9733326
• Log P: 3.9876523
• 摩尔折射率: 93.937 cm^3
• 极化性: 34.066833 Å^3
• 极化表面积: 67.77 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: 3.27
• LOG S: -4.51
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4