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

• ChemBase编号: 337778
• 分子式: C18H23N7OS
• 平均质量: 385.48652
• 单一同位素质量: 385.16847939
• SMILES: n1c(NC(=O)c2sc(C3N(Cc4c(nc[nH]4)C)CCC3)cc2)cnn1CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)c1ccc(s1)C1CCCN1Cc1[nH]cnc1C
• InChI: InChI=1S/C18H23N7OS/c1-3-25-21-9-17(23-25)22-18(26)16-7-6-15(27-16)14-5-4-8-24(14)10-13-12(2)19-11-20-13/h6-7,9,11,14H,3-5,8,10H2,1-2H3,(H,19,20)(H,22,23,26)
• InChIKey: DNBOIMRBZNTNOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.781712
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23248215
• LogD (pH = 7.4): 1.625808
• Log P: 1.8782126
• 摩尔折射率: 118.9499 cm^3
• 极化性: 39.355595 Å^3
• 极化表面积: 91.73 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: 1.62
• LOG S: -3.39
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6