3-chloro-N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide

• ChemBase编号: 678457
• 分子式: C18H18ClN5OS
• 平均质量: 387.88642
• 单一同位素质量: 387.0920589
• SMILES: n1(c(nnc1CCNC(=O)c1cc(Cl)ccc1)SCc1ncccc1)C
• Canonical SMILES: Clc1cccc(c1)C(=O)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C18H18ClN5OS/c1-24-16(8-10-21-17(25)13-5-4-6-14(19)11-13)22-23-18(24)26-12-15-7-2-3-9-20-15/h2-7,9,11H,8,10,12H2,1H3,(H,21,25)
• InChIKey: PCLXXNSULVAFBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide
• IUPAC传统名: 3-chloro-N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)benzamide
• 别名: 3-chloro-N-(2-{4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)benzamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.3965795
• LogD (pH = 7.4): 2.4201105
• Log P: 2.4204195
• 摩尔折射率: 105.8579 cm^3
• 极化性: 39.630497 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.568616
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 0.88
• LOG S: -6.61
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5