1-(4-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 844191
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2cc(sc2)C(=O)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C14H18N4OS/c1-9(19)13-6-11(8-20-13)7-18-5-3-4-12(18)14-15-10(2)16-17-14/h6,8,12H,3-5,7H2,1-2H3,(H,15,16,17)
• InChIKey: DRLWRBQVRJCEEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 8.358417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6681021
• LogD (pH = 7.4): 1.8580734
• Log P: 1.9060713
• 摩尔折射率: 80.6052 cm^3
• 极化性: 30.036886 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -0.47
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4