5-(1-cyclopropanecarbonylpyrrolidin-2-yl)-N-(2-methoxypyridin-3-yl)thiophene-2-carboxamide

• ChemBase编号: 540916
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: N1(C(=O)C2CC2)C(c2sc(C(=O)Nc3c(nccc3)OC)cc2)CCC1
• Canonical SMILES: COc1ncccc1NC(=O)c1ccc(s1)C1CCCN1C(=O)C1CC1
• InChI: InChI=1S/C19H21N3O3S/c1-25-18-13(4-2-10-20-18)21-17(23)16-9-8-15(26-16)14-5-3-11-22(14)19(24)12-6-7-12/h2,4,8-10,12,14H,3,5-7,11H2,1H3,(H,21,23)
• InChIKey: HZSBJGITKUQIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclopropanecarbonylpyrrolidin-2-yl)-N-(2-methoxypyridin-3-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-cyclopropanecarbonylpyrrolidin-2-yl)-N-(2-methoxypyridin-3-yl)thiophene-2-carboxamide
• 别名: 5-[1-(cyclopropylcarbonyl)-2-pyrrolidinyl]-N-(2-methoxy-3-pyridinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.299085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7429237
• LogD (pH = 7.4): 2.7431612
• Log P: 2.7432172
• 摩尔折射率: 100.3096 cm^3
• 极化性: 37.760937 Å^3
• 极化表面积: 71.53 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: 1.13
• LOG S: -2.88
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5