N-(5-methylpyridin-2-yl)-5-{1-[2-(1H-pyrazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 313872
• 分子式: C20H21N5O2S
• 平均质量: 395.47804
• 单一同位素质量: 395.14159594
• SMILES: N1(C(=O)Cn2nccc2)C(c2sc(C(=O)Nc3ncc(cc3)C)cc2)CCC1
• Canonical SMILES: Cc1ccc(nc1)NC(=O)c1ccc(s1)C1CCCN1C(=O)Cn1cccn1
• InChI: InChI=1S/C20H21N5O2S/c1-14-5-8-18(21-12-14)23-20(27)17-7-6-16(28-17)15-4-2-11-25(15)19(26)13-24-10-3-9-22-24/h3,5-10,12,15H,2,4,11,13H2,1H3,(H,21,23,27)
• InChIKey: IKKPXYYITFGGHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.145373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7351608
• LogD (pH = 7.4): 2.7368515
• Log P: 2.7369485
• 摩尔折射率: 119.8907 cm^3
• 极化性: 40.443604 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.61
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5