4-ethyl-1-methyl-3-{1-[2-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 444008
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 333.19132301
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)C(n2ncnc2)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)C(n1cncn1)C
• InChI: InChI=1S/C15H23N7O2/c1-4-21-13(18-19(3)15(21)24)12-5-7-20(8-6-12)14(23)11(2)22-10-16-9-17-22/h9-12H,4-8H2,1-3H3
• InChIKey: YKDYKMKNGOTCEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[2-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[2-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.057690192
• LogD (pH = 7.4): -0.05750108
• Log P: -0.05749867
• 摩尔折射率: 99.7754 cm^3
• 极化性: 33.11208 Å^3
• 极化表面积: 86.93 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: 5
• 质子供体: 0
• Log P: -2.08
• LOG S: -1.17
• 极化表面积: 90.84 Å^2
• 可自由旋转的化学键: 4