1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-4-ethyl-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 627355
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)N1CC(n2nc(cc2C)C)C1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)N1CC(C1)n1nc(cc1C)C)c1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-4-24-19(16-8-6-5-7-9-16)22-25(20(24)28)13-18(27)23-11-17(12-23)26-15(3)10-14(2)21-26/h5-10,17H,4,11-13H2,1-3H3
• InChIKey: UBHCGXCXZGIEJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-4-ethyl-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-{2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-4-ethyl-5-phenyl-1,2,4-triazol-3-one
• 别名: 2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]-2-oxoethyl}-4-ethyl-5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.537875
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6629311
• LogD (pH = 7.4): 1.6655895
• Log P: 1.6656234
• 摩尔折射率: 116.5131 cm^3
• 极化性: 39.66169 Å^3
• 极化表面积: 74.04 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: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.4
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 5