N-[(5-chlorothiophen-2-yl)methyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 609201
• 分子式: C11H13ClN4OS
• 平均质量: 284.76512
• 单一同位素质量: 284.04985974
• SMILES: n1(c(nnc1)CCC(=O)NCc1sc(cc1)Cl)C
• Canonical SMILES: O=C(CCc1nncn1C)NCc1ccc(s1)Cl
• InChI: InChI=1S/C11H13ClN4OS/c1-16-7-14-15-10(16)4-5-11(17)13-6-8-2-3-9(12)18-8/h2-3,7H,4-6H2,1H3,(H,13,17)
• InChIKey: MQQQEAOJPZBULA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.080146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8898824
• LogD (pH = 7.4): 0.890054
• Log P: 0.89005625
• 摩尔折射率: 71.6458 cm^3
• 极化性: 26.87888 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.75
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5