cyclopentyl 4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-amido}benzoate

• ChemBase编号: 704132
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(n2c(nn1)CCCC2)C(=O)Nc1ccc(C(=O)OC2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1nnc2n1CCCC2)OC1CCCC1
• InChI: InChI=1S/C19H22N4O3/c24-18(17-22-21-16-7-3-4-12-23(16)17)20-14-10-8-13(9-11-14)19(25)26-15-5-1-2-6-15/h8-11,15H,1-7,12H2,(H,20,24)
• InChIKey: LAAVDYNYAPVHTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-amido}benzoate
• IUPAC传统名: cyclopentyl 4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-amido}benzoate
• 别名: cyclopentyl 4-[(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.196676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7401948
• LogD (pH = 7.4): 2.740238
• Log P: 2.740245
• 摩尔折射率: 99.5119 cm^3
• 极化性: 36.457333 Å^3
• 极化表面积: 86.11 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: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.31
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 5