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

• ChemBase编号: 342885
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: s1c(C(=O)NCc2ncn[nH]2)ccc1C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)NCc1ncn[nH]1
• InChI: InChI=1S/C12H15N5OS/c18-12(14-6-11-15-7-16-17-11)10-4-3-9(19-10)8-2-1-5-13-8/h3-4,7-8,13H,1-2,5-6H2,(H,14,18)(H,15,16,17)
• InChIKey: GKQZADPGZAGARN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.261539
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6149416
• LogD (pH = 7.4): -1.4513402
• Log P: -0.69492173
• 摩尔折射率: 73.9674 cm^3
• 极化性: 27.415115 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 0.04
• LOG S: -2.56
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4