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

• ChemBase编号: 367250
• 分子式: C18H19ClN4OS2
• 平均质量: 406.95266
• 单一同位素质量: 406.06888093
• SMILES: n1(c(nnc1CCNC(=O)c1c(ccs1)C)SCc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CSc1nnc(n1C)CCNC(=O)c1sccc1C
• InChI: InChI=1S/C18H19ClN4OS2/c1-12-7-9-25-16(12)17(24)20-8-6-15-21-22-18(23(15)2)26-11-13-4-3-5-14(19)10-13/h3-5,7,9-10H,6,8,11H2,1-2H3,(H,20,24)
• InChIKey: HKIJIYHSYBBQQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.794031
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.190424
• LogD (pH = 7.4): 4.190478
• Log P: 4.190479
• 摩尔折射率: 110.3697 cm^3
• 极化性: 40.971165 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -7.48
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7