1-methyl-4-phenyl-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: 761163
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)Cc2nnn[nH]2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C)Cc1nnn[nH]1
• InChI: InChI=1S/C17H20N8O2/c1-23-17(27)25(13-5-3-2-4-6-13)16(20-23)12-7-9-24(10-8-12)15(26)11-14-18-21-22-19-14/h2-6,12H,7-11H2,1H3,(H,18,19,21,22)
• InChIKey: XQZURSLJCMXEFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-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: 2-methyl-4-phenyl-5-{1-[2-(1H-1,2,3,4-tetrazol-5-yl)acetyl]piperidin-4-yl}-1,2,4-triazol-3-one
• 别名: 2-methyl-4-phenyl-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: 4.250312
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3901315
• LogD (pH = 7.4): -0.87299865
• Log P: 0.72664684
• 摩尔折射率: 99.1938 cm^3
• 极化性: 36.3005 Å^3
• 极化表面积: 110.68 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: 6
• 质子供体: 1
• Log P: -1.25
• LOG S: -2.13
• 极化表面积: 114.59 Å^2
• 可自由旋转的化学键: 4