7-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 322340
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n12c(=O)c(C(=O)NC3CN(CCCc4ccccc4)CCC3)c[nH]c1ncn2
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)ncn2)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C20H24N6O2/c27-18(17-12-21-20-22-14-23-26(20)19(17)28)24-16-9-5-11-25(13-16)10-4-8-15-6-2-1-3-7-15/h1-3,6-7,12,14,16H,4-5,8-11,13H2,(H,24,27)(H,21,22,23)
• InChIKey: OSOYRDLMTQXHCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 7-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 7-oxo-N-[1-(3-phenylpropyl)-3-piperidinyl]-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.97622
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0530624
• LogD (pH = 7.4): 0.6562547
• Log P: 1.7458385
• 摩尔折射率: 108.2131 cm^3
• 极化性: 40.11491 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.1
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 6