1-cyclopentyl-5-oxo-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrrolidine-3-carboxamide

• ChemBase编号: 663537
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1n2c(nn1)CCCC2)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C17H25N5O2/c23-16-9-12(11-22(16)13-5-1-2-6-13)17(24)18-10-15-20-19-14-7-3-4-8-21(14)15/h12-13H,1-11H2,(H,18,24)
• InChIKey: FBZIQZBTDLZBHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-oxo-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-oxo-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-5-oxo-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.3081455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4691984
• LogD (pH = 7.4): -0.46882093
• Log P: -0.46881562
• 摩尔折射率: 90.3169 cm^3
• 极化性: 34.009907 Å^3
• 极化表面积: 80.12 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: -0.32
• LOG S: -2.65
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4