N-(1-ethyl-1H-1,2,4-triazol-3-yl)-5-{1-[(3E)-hex-3-enoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 445334
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c1(ncn(n1)CC)NC(=O)c1sc(C2N(C(=O)C/C=C/CC)CCC2)cc1
• Canonical SMILES: CC/C=C/CC(=O)N1CCCC1c1ccc(s1)C(=O)Nc1ncn(n1)CC
• InChI: InChI=1S/C19H25N5O2S/c1-3-5-6-9-17(25)24-12-7-8-14(24)15-10-11-16(27-15)18(26)21-19-20-13-23(4-2)22-19/h5-6,10-11,13-14H,3-4,7-9,12H2,1-2H3,(H,21,22,26)/b6-5+
• InChIKey: LIOVOANBOOWPOQ-AATRIKPKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.193449
• LogD (pH = 7.4): 3.1847272
• Log P: 3.1935616
• 摩尔折射率: 120.6092 cm^3
• 极化性: 39.838184 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.73
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7