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

• ChemBase编号: 739441
• 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)NCCCO)cc2)CCC1
• Canonical SMILES: OCCCNC(=O)c1ccc(s1)C1CCCN1C(=O)CCn1ncnc1
• InChI: InChI=1S/C17H23N5O3S/c23-10-2-7-19-17(25)15-5-4-14(26-15)13-3-1-8-22(13)16(24)6-9-21-12-18-11-20-21/h4-5,11-13,23H,1-3,6-10H2,(H,19,25)
• InChIKey: ONESAYUZULMBJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.94644
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25071868
• LogD (pH = 7.4): -0.25047883
• Log P: -0.25047567
• 摩尔折射率: 110.1657 cm^3
• 极化性: 36.981487 Å^3
• 极化表面积: 100.35 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: 2
• Log P: -0.44
• LOG S: -2.89
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 8