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

• ChemBase编号: 394093
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: N1(C(=O)CCn2ncnc2)C(c2sc(C(=O)NCCOC)cc2)CCC1
• Canonical SMILES: COCCNC(=O)c1ccc(s1)C1CCCN1C(=O)CCn1ncnc1
• InChI: InChI=1S/C17H23N5O3S/c1-25-10-7-19-17(24)15-5-4-14(26-15)13-3-2-8-22(13)16(23)6-9-21-12-18-11-20-21/h4-5,11-13H,2-3,6-10H2,1H3,(H,19,24)
• InChIKey: CIWAZJVLIGRBCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.92
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3324481
• LogD (pH = 7.4): 0.3326879
• Log P: 0.3326911
• 摩尔折射率: 110.0515 cm^3
• 极化性: 37.05032 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.15
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8