N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 627403
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: n1c(n[nH]c1CNC(=O)c1sc(cc1)C1NCCC1)c1ccncc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C17H18N6OS/c24-17(14-4-3-13(25-14)12-2-1-7-19-12)20-10-15-21-16(23-22-15)11-5-8-18-9-6-11/h3-6,8-9,12,19H,1-2,7,10H2,(H,20,24)(H,21,22,23)
• InChIKey: JRAXHGBPTDIYGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 7.754116
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.500037
• LogD (pH = 7.4): -0.24545273
• Log P: 0.21362521
• 摩尔折射率: 107.2216 cm^3
• 极化性: 36.747787 Å^3
• 极化表面积: 95.59 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: 5
• 质子供体: 3
• Log P: 0.77
• LOG S: -2.44
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5