N-methyl-5-(1-{[5-(4H-1,2,4-triazol-3-ylsulfanyl)furan-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 380409
• 分子式: C17H19N5O2S2
• 平均质量: 389.49506
• 单一同位素质量: 389.09801687
• SMILES: s1c(C2N(Cc3oc(Sc4[nH]cnn4)cc3)CCC2)ccc1C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1Cc1ccc(o1)Sc1nnc[nH]1
• InChI: InChI=1S/C17H19N5O2S2/c1-18-16(23)14-6-5-13(25-14)12-3-2-8-22(12)9-11-4-7-15(24-11)26-17-19-10-20-21-17/h4-7,10,12H,2-3,8-9H2,1H3,(H,18,23)(H,19,20,21)
• InChIKey: AIMRTDAKPQTDSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(1-{[5-(4H-1,2,4-triazol-3-ylsulfanyl)furan-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-(1-{[5-(4H-1,2,4-triazol-3-ylsulfanyl)furan-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-methyl-5-(1-{[5-(4H-1,2,4-triazol-3-ylthio)-2-furyl]methyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 6.151186
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.41285175
• LogD (pH = 7.4): 1.1222154
• Log P: 1.1412104
• 摩尔折射率: 104.0462 cm^3
• 极化性: 38.799046 Å^3
• 极化表面积: 87.05 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: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.34
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 6