N-(6-ethylpyridin-2-yl)-5-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 649305
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: s1c(C2N(Cc3[nH]nc(c3)C)CCC2)ccc1C(=O)Nc1nc(ccc1)CC
• Canonical SMILES: CCc1cccc(n1)NC(=O)c1ccc(s1)C1CCCN1Cc1[nH]nc(c1)C
• InChI: InChI=1S/C21H25N5OS/c1-3-15-6-4-8-20(22-15)23-21(27)19-10-9-18(28-19)17-7-5-11-26(17)13-16-12-14(2)24-25-16/h4,6,8-10,12,17H,3,5,7,11,13H2,1-2H3,(H,24,25)(H,22,23,27)
• InChIKey: CAARBCNPXQXORB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-ethylpyridin-2-yl)-5-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-(6-ethylpyridin-2-yl)-5-{1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-(6-ethyl-2-pyridinyl)-5-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.179182
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3765905
• LogD (pH = 7.4): 3.6833024
• Log P: 3.8061323
• 摩尔折射率: 114.1634 cm^3
• 极化性: 42.487 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 3.58
• LOG S: -5.14
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6