4-benzyl-3-{1-[2-(1H-1,2,3,4-tetrazol-5-yl)acetyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 439459
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)Cc2nnn[nH]2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)Cc1nnn[nH]1
• InChI: InChI=1S/C17H20N8O2/c26-15(10-14-18-22-23-19-14)24-8-6-13(7-9-24)16-20-21-17(27)25(16)11-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,21,27)(H,18,19,22,23)
• InChIKey: VDZPJWJENZNORD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-{1-[2-(1H-1,2,3,4-tetrazol-5-yl)acetyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-{1-[2-(1H-1,2,3,4-tetrazol-5-yl)acetyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-[1-(1H-tetrazol-5-ylacetyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 4.2503114
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.54729694
• LogD (pH = 7.4): -1.0304796
• Log P: 0.5694855
• 摩尔折射率: 99.1321 cm^3
• 极化性: 36.314285 Å^3
• 极化表面积: 119.47 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: 6
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.35
• 极化表面积: 125.45 Å^2
• 可自由旋转的化学键: 5