5-[1-(5-chlorothiophene-2-carbonyl)pyrrolidin-2-yl]-N-cyclopropylthiophene-2-carboxamide

• ChemBase编号: 696309
• 分子式: C17H17ClN2O2S2
• 平均质量: 380.91208
• 单一同位素质量: 380.04199747
• SMILES: N1(C(=O)c2sc(cc2)Cl)C(c2sc(C(=O)NC3CC3)cc2)CCC1
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CCCC1c1ccc(s1)C(=O)NC1CC1
• InChI: InChI=1S/C17H17ClN2O2S2/c18-15-8-7-14(24-15)17(22)20-9-1-2-11(20)12-5-6-13(23-12)16(21)19-10-3-4-10/h5-8,10-11H,1-4,9H2,(H,19,21)
• InChIKey: UNFDIUTYRAMOOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(5-chlorothiophene-2-carbonyl)pyrrolidin-2-yl]-N-cyclopropylthiophene-2-carboxamide
• IUPAC传统名: 5-[1-(5-chlorothiophene-2-carbonyl)pyrrolidin-2-yl]-N-cyclopropylthiophene-2-carboxamide
• 别名: 5-{1-[(5-chloro-2-thienyl)carbonyl]-2-pyrrolidinyl}-N-cyclopropyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.062373
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7293997
• LogD (pH = 7.4): 3.7293994
• Log P: 3.7293997
• 摩尔折射率: 95.4685 cm^3
• 极化性: 36.40892 Å^3
• 极化表面积: 49.41 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: 2.86
• LOG S: -4.42
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4