1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 670759
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(c(nn(c1=O)CCCn1nnnc1C)C1CNCCC1)c1ccccc1
• Canonical SMILES: O=c1n(CCCn2nnnc2C)nc(n1c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C18H24N8O/c1-14-20-22-23-24(14)11-6-12-25-18(27)26(16-8-3-2-4-9-16)17(21-25)15-7-5-10-19-13-15/h2-4,8-9,15,19H,5-7,10-13H2,1H3
• InChIKey: MWRJCFLQUNSCDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-4-phenyl-5-piperidin-3-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9663547
• LogD (pH = 7.4): -0.7148047
• Log P: 1.1691487
• 摩尔折射率: 113.8859 cm^3
• 极化性: 38.31739 Å^3
• 极化表面积: 91.54 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: 6
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.71
• 极化表面积: 95.45 Å^2
• 可自由旋转的化学键: 6