N-(dimethyl-1H-1,2,4-triazol-5-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 403632
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: c1(nc(nn1C)C)NC(=O)c1sc(cc1)C1NCCC1
• Canonical SMILES: Cc1nn(c(n1)NC(=O)c1ccc(s1)C1CCCN1)C
• InChI: InChI=1S/C13H17N5OS/c1-8-15-13(18(2)17-8)16-12(19)11-6-5-10(20-11)9-4-3-7-14-9/h5-6,9,14H,3-4,7H2,1-2H3,(H,15,16,17,19)
• InChIKey: DEAIUBVVWKYMAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-5-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-(1,3-dimethyl-1H-1,2,4-triazol-5-yl)-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.073571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2738839
• LogD (pH = 7.4): 0.013082813
• Log P: 1.5091168
• 摩尔折射率: 90.8999 cm^3
• 极化性: 29.275742 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.26
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3