N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 847519
• 分子式: C22H20ClN5OS2
• 平均质量: 470.0101
• 单一同位素质量: 469.07977997
• SMILES: n1(c(nnc1CNC(=O)c1nc(sc1)C)SCc1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1nnc(n1Cc1ccccc1)SCc1ccccc1Cl
• InChI: InChI=1S/C22H20ClN5OS2/c1-15-25-19(14-30-15)21(29)24-11-20-26-27-22(28(20)12-16-7-3-2-4-8-16)31-13-17-9-5-6-10-18(17)23/h2-10,14H,11-13H2,1H3,(H,24,29)
• InChIKey: AQNYGFLEEPYUMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-({4-benzyl-5-[(2-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.472525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4193153
• LogD (pH = 7.4): 4.4193435
• Log P: 4.419344
• 摩尔折射率: 127.6289 cm^3
• 极化性: 47.836384 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.79
• LOG S: -6.61
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8