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

• ChemBase编号: 625525
• 分子式: C15H19ClN4O2S
• 平均质量: 354.85496
• 单一同位素质量: 354.09172455
• SMILES: n1(c(nnc1CCNC(=O)c1cc(Cl)ccc1)SCCOC)C
• Canonical SMILES: COCCSc1nnc(n1C)CCNC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C15H19ClN4O2S/c1-20-13(18-19-15(20)23-9-8-22-2)6-7-17-14(21)11-4-3-5-12(16)10-11/h3-5,10H,6-9H2,1-2H3,(H,17,21)
• InChIKey: YCDFRZOXKQHTET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.568616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8367637
• LogD (pH = 7.4): 1.836819
• Log P: 1.8368198
• 摩尔折射率: 95.0235 cm^3
• 极化性: 35.348476 Å^3
• 极化表面积: 69.04 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: 0.4
• LOG S: -5.34
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7