4-ethyl-3-{1-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 742841
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCc2c(nc(nc2C)O)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H26N6O3/c1-4-24-16(21-22-18(24)27)13-7-9-23(10-8-13)15(25)6-5-14-11(2)19-17(26)20-12(14)3/h13H,4-10H2,1-3H3,(H,22,27)(H,19,20,26)
• InChIKey: GTUOCVYTVUFDJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509074
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.72749406
• LogD (pH = 7.4): 0.7271925
• Log P: 0.7275049
• 摩尔折射率: 99.9055 cm^3
• 极化性: 37.682285 Å^3
• 极化表面积: 111.02 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: 6
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.35
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 5