2-[5-(methylcarbamoyl)thiophen-2-yl]-N-(1-propyl-1H-1,2,3-triazol-4-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 641990
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: C(=O)(N1C(c2sc(C(=O)NC)cc2)CCC1)Nc1nnn(c1)CCC
• Canonical SMILES: CCCn1nnc(c1)NC(=O)N1CCCC1c1ccc(s1)C(=O)NC
• InChI: InChI=1S/C16H22N6O2S/c1-3-8-21-10-14(19-20-21)18-16(24)22-9-4-5-11(22)12-6-7-13(25-12)15(23)17-2/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,17,23)(H,18,24)
• InChIKey: RXZMNBDEQVJOIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(methylcarbamoyl)thiophen-2-yl]-N-(1-propyl-1H-1,2,3-triazol-4-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 2-[5-(methylcarbamoyl)thiophen-2-yl]-N-(1-propyl-1,2,3-triazol-4-yl)pyrrolidine-1-carboxamide
• 别名: 2-{5-[(methylamino)carbonyl]-2-thienyl}-N-(1-propyl-1H-1,2,3-triazol-4-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.852396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1552076
• LogD (pH = 7.4): 2.155064
• Log P: 2.1552098
• 摩尔折射率: 108.7105 cm^3
• 极化性: 35.566208 Å^3
• 极化表面积: 92.15 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: 2
• Log P: -0.15
• LOG S: -3.02
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5