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

• ChemBase编号: 371831
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)CCn2cccc2)C(c2sc(C(=O)NC3CC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)NC1CC1)CCn1cccc1
• InChI: InChI=1S/C19H23N3O2S/c23-18(9-13-21-10-1-2-11-21)22-12-3-4-15(22)16-7-8-17(25-16)19(24)20-14-5-6-14/h1-2,7-8,10-11,14-15H,3-6,9,12-13H2,(H,20,24)
• InChIKey: AYONMFALLVLJAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.062432
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.407451
• LogD (pH = 7.4): 2.407451
• Log P: 2.407451
• 摩尔折射率: 97.7972 cm^3
• 极化性: 37.318577 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: 1.49
• LOG S: -3.08
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6