1-cyclopentyl-4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperazin-2-one

• ChemBase编号: 556021
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C16H23N5O2/c22-14-11-19(9-10-20(14)12-5-1-2-6-12)16(23)15-18-17-13-7-3-4-8-21(13)15/h12H,1-11H2
• InChIKey: CNTHYURRHJFPBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.413733
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11032539
• LogD (pH = 7.4): -0.110257246
• Log P: -0.11025638
• 摩尔折射率: 86.5561 cm^3
• 极化性: 31.984848 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.32
• LOG S: -2.55
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2