N-ethyl-5-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 389922
• 分子式: C19H22N4OS2
• 平均质量: 386.53418
• 单一同位素质量: 386.12350334
• SMILES: n1(c2nccs2)c(CN2C(c3sc(C(=O)NCC)cc3)CCC2)ccc1
• Canonical SMILES: CCNC(=O)c1ccc(s1)C1CCCN1Cc1cccn1c1nccs1
• InChI: InChI=1S/C19H22N4OS2/c1-2-20-18(24)17-8-7-16(26-17)15-6-4-10-22(15)13-14-5-3-11-23(14)19-21-9-12-25-19/h3,5,7-9,11-12,15H,2,4,6,10,13H2,1H3,(H,20,24)
• InChIKey: ZVBMHXRMDDQCPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8467678
• LogD (pH = 7.4): 3.4702327
• Log P: 3.805688
• 摩尔折射率: 116.1338 cm^3
• 极化性: 40.215183 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.0
• LOG S: -4.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6