5-[1-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 759428
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: N1(C(=O)c2cc3nnn(c3cc2)C)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C17H17N5O2S/c1-21-12-5-4-10(9-11(12)19-20-21)17(24)22-8-2-3-13(22)14-6-7-15(25-14)16(18)23/h4-7,9,13H,2-3,8H2,1H3,(H2,18,23)
• InChIKey: QZNZYEROAPCJTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(1-methyl-1,2,3-benzotriazole-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: 5-{1-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8089485
• LogD (pH = 7.4): 1.8089497
• Log P: 1.8089494
• 摩尔折射率: 105.7221 cm^3
• 极化性: 36.129704 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.65
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 3