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

• ChemBase编号: 481653
• 分子式: C15H18N4O2S3
• 平均质量: 382.52402
• 单一同位素质量: 382.05918884
• SMILES: N1(C(c2sc(C(=O)NC)cc2)CCC1)C(=O)CSc1sc(nn1)C
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C15H18N4O2S3/c1-9-17-18-15(23-9)22-8-13(20)19-7-3-4-10(19)11-5-6-12(24-11)14(21)16-2/h5-6,10H,3-4,7-8H2,1-2H3,(H,16,21)
• InChIKey: OUXROXDKLDULPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.843256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3005552
• LogD (pH = 7.4): 1.3005574
• Log P: 1.3005575
• 摩尔折射率: 98.3828 cm^3
• 极化性: 36.682407 Å^3
• 极化表面积: 75.19 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: 0.04
• LOG S: -3.33
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5