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

• ChemBase编号: 568511
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: s1c(C(=O)NCCc2n(cnn2)C)ccc1C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)NCCc1nncn1C
• InChI: InChI=1S/C14H19N5OS/c1-19-9-17-18-13(19)6-8-16-14(20)12-5-4-11(21-12)10-3-2-7-15-10/h4-5,9-10,15H,2-3,6-8H2,1H3,(H,16,20)
• InChIKey: MQROFULHSAGPBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.949315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.868196
• LogD (pH = 7.4): -1.7297549
• Log P: 0.29620302
• 摩尔折射率: 83.873 cm^3
• 极化性: 31.008999 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.07
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5