3-(1-cyclopropanecarbonylpiperidin-3-yl)-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 590687
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)C2CC2)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C)C1CC1
• InChI: InChI=1S/C18H22N4O2/c1-20-18(24)22(15-7-3-2-4-8-15)16(19-20)14-6-5-11-21(12-14)17(23)13-9-10-13/h2-4,7-8,13-14H,5-6,9-12H2,1H3
• InChIKey: AEADWCMQMAYEDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1946757
• LogD (pH = 7.4): 2.194676
• Log P: 2.194676
• 摩尔折射率: 89.9793 cm^3
• 极化性: 34.517326 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.02
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 3