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

• ChemBase编号: 623414
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(nnn(c1)C)NC(=O)c1sc(C2N(CC(C)C)CCC2)cc1
• Canonical SMILES: CC(CN1CCCC1c1ccc(s1)C(=O)Nc1nnn(c1)C)C
• InChI: InChI=1S/C16H23N5OS/c1-11(2)9-21-8-4-5-12(21)13-6-7-14(23-13)16(22)17-15-10-20(3)19-18-15/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,17,22)
• InChIKey: ATTAZWWAEQJZQH-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-(2-methylpropyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(1-methyl-1,2,3-triazol-4-yl)-5-[1-(2-methylpropyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: 5-(1-isobutyl-2-pyrrolidinyl)-N-(1-methyl-1H-1,2,3-triazol-4-yl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.123938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28639093
• LogD (pH = 7.4): 1.9443398
• Log P: 3.4031577
• 摩尔折射率: 105.3375 cm^3
• 极化性: 34.85819 Å^3
• 极化表面积: 63.05 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: 1.79
• LOG S: -3.16
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5