N-(1-methyl-1H-1,2,3-triazol-4-yl)-5-[1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 672133
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: C(=O)(N1C(c2sc(C(=O)Nc3nnn(c3)C)cc2)CCC1)c1n(ccc1)C
• Canonical SMILES: Cn1nnc(c1)NC(=O)c1ccc(s1)C1CCCN1C(=O)c1cccn1C
• InChI: InChI=1S/C18H20N6O2S/c1-22-9-3-6-13(22)18(26)24-10-4-5-12(24)14-7-8-15(27-14)17(25)19-16-11-23(2)21-20-16/h3,6-9,11-12H,4-5,10H2,1-2H3,(H,19,25)
• InChIKey: JZYWDOFRMHLWPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.121244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4634843
• LogD (pH = 7.4): 2.4634767
• Log P: 2.4634845
• 摩尔折射率: 116.068 cm^3
• 极化性: 37.930927 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.54
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4