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

• ChemBase编号: 715682
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c1(nnn(c1)CCC)NC(=O)c1sc(C2N(C(=O)C/C=C/C)CCC2)cc1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)c1ccc(s1)C1CCCN1C(=O)C/C=C/C
• InChI: InChI=1S/C19H25N5O2S/c1-3-5-8-18(25)24-12-6-7-14(24)15-9-10-16(27-15)19(26)20-17-13-23(11-4-2)22-21-17/h3,5,9-10,13-14H,4,6-8,11-12H2,1-2H3,(H,20,26)/b5-3+
• InChIKey: RUSHHZLMTHPYAF-HWKANZROSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.107243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4928303
• LogD (pH = 7.4): 3.4928226
• Log P: 3.4928308
• 摩尔折射率: 120.0826 cm^3
• 极化性: 39.84298 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: 1.29
• LOG S: -3.13
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7