N,N-dimethyl-5-(1-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 767771
• 分子式: C17H22N4O2S2
• 平均质量: 378.51218
• 单一同位素质量: 378.11841796
• SMILES: c1(sc(C2N(C(=O)CSc3n(ccn3)C)CCC2)cc1)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N(C)C)CSc1nccn1C
• InChI: InChI=1S/C17H22N4O2S2/c1-19(2)16(23)14-7-6-13(25-14)12-5-4-9-21(12)15(22)11-24-17-18-8-10-20(17)3/h6-8,10,12H,4-5,9,11H2,1-3H3
• InChIKey: CRDXLDWFWIKUON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(1-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-(1-{2-[(1-methylimidazol-2-yl)sulfanyl]acetyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N,N-dimethyl-5-(1-{[(1-methyl-1H-imidazol-2-yl)thio]acetyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 18.653093
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5721928
• LogD (pH = 7.4): 1.728815
• Log P: 1.7313288
• 摩尔折射率: 101.3591 cm^3
• 极化性: 38.331364 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.5
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5