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

• ChemBase编号: 762710
• 分子式: C18H24N4O2S2
• 平均质量: 392.53876
• 单一同位素质量: 392.13406803
• SMILES: c1(sc(C2N(C(=O)CSc3n(ccn3)C)CCC2)cc1)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)c1ccc(s1)C1CCCN1C(=O)CSc1nccn1C)C
• InChI: InChI=1S/C18H24N4O2S2/c1-4-20(2)17(24)15-8-7-14(26-15)13-6-5-10-22(13)16(23)12-25-18-19-9-11-21(18)3/h7-9,11,13H,4-6,10,12H2,1-3H3
• InChIKey: HXAZHANQQCXWJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-5-(1-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-ethyl-N-methyl-5-(1-{2-[(1-methylimidazol-2-yl)sulfanyl]acetyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-ethyl-N-methyl-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): 1.9290007
• LogD (pH = 7.4): 2.085623
• Log P: 2.0881367
• 摩尔折射率: 106.1077 cm^3
• 极化性: 40.16437 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.75
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6