5-{1-[3-(1H-pyrazol-1-yl)propanoyl]pyrrolidin-2-yl}-N-(pyridin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 599533
• 分子式: C20H21N5O2S
• 平均质量: 395.47804
• 单一同位素质量: 395.14159594
• SMILES: N1(C(=O)CCn2nccc2)C(c2sc(C(=O)Nc3ncccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)Nc1ccccn1)CCn1cccn1
• InChI: InChI=1S/C20H21N5O2S/c26-19(9-14-24-12-4-11-22-24)25-13-3-5-15(25)16-7-8-17(28-16)20(27)23-18-6-1-2-10-21-18/h1-2,4,6-8,10-12,15H,3,5,9,13-14H2,(H,21,23,27)
• InChIKey: NDXNTWQSIYXIIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.000274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.459783
• LogD (pH = 7.4): 2.4604266
• Log P: 2.4605398
• 摩尔折射率: 119.5489 cm^3
• 极化性: 40.51879 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.23
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6