5-(1-{[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 645655
• 分子式: C18H18N4OS2
• 平均质量: 370.49172
• 单一同位素质量: 370.09220322
• SMILES: s1c(C2N(Cc3ccc(c4nnsc4)cc3)CCC2)ccc1C(=O)N
• Canonical SMILES: NC(=O)c1ccc(s1)C1CCCN1Cc1ccc(cc1)c1csnn1
• InChI: InChI=1S/C18H18N4OS2/c19-18(23)17-8-7-16(25-17)15-2-1-9-22(15)10-12-3-5-13(6-4-12)14-11-24-21-20-14/h3-8,11,15H,1-2,9-10H2,(H2,19,23)
• InChIKey: ICXLACZDOCPUTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-{1-[4-(1,2,3-thiadiazol-4-yl)benzyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.492646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0337976
• LogD (pH = 7.4): 2.8070798
• Log P: 3.6224546
• 摩尔折射率: 101.2391 cm^3
• 极化性: 39.30139 Å^3
• 极化表面积: 72.11 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.01
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 5