5-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]pyrrolidin-2-yl}-N-propylthiophene-2-carboxamide

• ChemBase编号: 769173
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: N1(C(=O)Cc2cn(cc2)C)C(c2sc(C(=O)NCCC)cc2)CCC1
• Canonical SMILES: CCCNC(=O)c1ccc(s1)C1CCCN1C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C19H25N3O2S/c1-3-9-20-19(24)17-7-6-16(25-17)15-5-4-10-22(15)18(23)12-14-8-11-21(2)13-14/h6-8,11,13,15H,3-5,9-10,12H2,1-2H3,(H,20,24)
• InChIKey: HYLHNWQZIFVZIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]pyrrolidin-2-yl}-N-propylthiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(1-methylpyrrol-3-yl)acetyl]pyrrolidin-2-yl}-N-propylthiophene-2-carboxamide
• 别名: 5-{1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-2-pyrrolidinyl}-N-propyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.952268
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.743969
• LogD (pH = 7.4): 2.743969
• Log P: 2.743969
• 摩尔折射率: 100.3822 cm^3
• 极化性: 37.958065 Å^3
• 极化表面积: 54.34 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: 2
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.73
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6