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

• ChemBase编号: 770573
• 分子式: C19H20N4OS2
• 平均质量: 384.5183
• 单一同位素质量: 384.10785328
• SMILES: s1c(C2N(Cc3ccc(c4nnsc4)cc3)CCC2)ccc1C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1Cc1ccc(cc1)c1csnn1
• InChI: InChI=1S/C19H20N4OS2/c1-20-19(24)18-9-8-17(26-18)16-3-2-10-23(16)11-13-4-6-14(7-5-13)15-12-25-22-21-15/h4-9,12,16H,2-3,10-11H2,1H3,(H,20,24)
• InChIKey: KFGDNVRWTKEMGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.845419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2626536
• LogD (pH = 7.4): 3.0357473
• Log P: 3.8461306
• 摩尔折射率: 106.1358 cm^3
• 极化性: 41.14131 Å^3
• 极化表面积: 58.12 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: 2.71
• LOG S: -4.31
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5