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

• ChemBase编号: 520693
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: N1(C(c2sc(C(=O)NCc3n(cnn3)CCC)cc2)CCC1)C(=O)CN
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1ccc(s1)C1CCCN1C(=O)CN
• InChI: InChI=1S/C17H24N6O2S/c1-2-7-22-11-20-21-15(22)10-19-17(25)14-6-5-13(26-14)12-4-3-8-23(12)16(24)9-18/h5-6,11-12H,2-4,7-10,18H2,1H3,(H,19,25)
• InChIKey: GKXXUAGVNSRKDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.766962
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.863217
• LogD (pH = 7.4): -1.1789299
• Log P: -0.37566692
• 摩尔折射率: 101.3718 cm^3
• 极化性: 37.774612 Å^3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.05
• LOG S: -2.36
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 7