1-{2-[4-(2-cyclohexylpyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 386833
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(nnn(c1)CCn1[nH]c(=O)ccc1=O)c1cnc(nc1)C1CCCCC1
• Canonical SMILES: O=c1ccc(=O)[nH]n1CCn1nnc(c1)c1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C18H21N7O2/c26-16-6-7-17(27)25(22-16)9-8-24-12-15(21-23-24)14-10-19-18(20-11-14)13-4-2-1-3-5-13/h6-7,10-13H,1-5,8-9H2,(H,22,26)
• InChIKey: PUWBJMMCFYANTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(2-cyclohexylpyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{2-[4-(2-cyclohexylpyrimidin-5-yl)-1,2,3-triazol-1-yl]ethyl}-2H-pyridazine-3,6-dione
• 别名: 1-{2-[4-(2-cyclohexylpyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.040899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4208338
• LogD (pH = 7.4): 1.4199599
• Log P: 1.4208664
• 摩尔折射率: 110.1526 cm^3
• 极化性: 38.193214 Å^3
• 极化表面积: 105.9 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: 1
• Log P: 0.31
• LOG S: -3.45
• 极化表面积: 111.35 Å^2
• 可自由旋转的化学键: 5