1-(2-{4-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 615814
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: c1(nnn(c1)CCn1[nH]c(=O)ccc1=O)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: Cc1cc(ccc1c1nnn(c1)CCn1[nH]c(=O)ccc1=O)n1cccn1
• InChI: InChI=1S/C18H17N7O2/c1-13-11-14(24-8-2-7-19-24)3-4-15(13)16-12-23(22-20-16)9-10-25-18(27)6-5-17(26)21-25/h2-8,11-12H,9-10H2,1H3,(H,21,26)
• InChIKey: COWXYIFQBHDBMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.732357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4906758
• LogD (pH = 7.4): 1.4905565
• Log P: 1.4907361
• 摩尔折射率: 111.0646 cm^3
• 极化性: 38.54845 Å^3
• 极化表面积: 97.94 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.42
• 极化表面积: 103.39 Å^2
• 可自由旋转的化学键: 5