N-ethyl-5-[1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 627253
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: C(=O)(N1C(c2sc(C(=O)NCC)cc2)CCC1)c1n(ccc1)C
• Canonical SMILES: CCNC(=O)c1ccc(s1)C1CCCN1C(=O)c1cccn1C
• InChI: InChI=1S/C17H21N3O2S/c1-3-18-16(21)15-9-8-14(23-15)12-6-5-11-20(12)17(22)13-7-4-10-19(13)2/h4,7-10,12H,3,5-6,11H2,1-2H3,(H,18,21)
• InChIKey: LCSXXRIETJTGHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-ethyl-5-[1-(1-methylpyrrole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-ethyl-5-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.955916
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1612823
• LogD (pH = 7.4): 2.1612823
• Log P: 2.1612823
• 摩尔折射率: 91.6843 cm^3
• 极化性: 34.082386 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.12
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4