2-{2-[4-(cyclohex-3-en-1-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase编号: 364642
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCn1nnc(c1)C1CC=CCC1
• Canonical SMILES: O=c1[nH]n(CCn2nnc(c2)C2CCC=CC2)c(=O)c2c1cccc2
• InChI: InChI=1S/C18H19N5O2/c24-17-14-8-4-5-9-15(14)18(25)23(20-17)11-10-22-12-16(19-21-22)13-6-2-1-3-7-13/h1-2,4-5,8-9,12-13H,3,6-7,10-11H2,(H,20,24)
• InChIKey: UQLUHYVMDCRAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(cyclohex-3-en-1-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC传统名: 2-{2-[4-(cyclohex-3-en-1-yl)-1,2,3-triazol-1-yl]ethyl}-3H-phthalazine-1,4-dione
• 别名: 2-[2-(4-cyclohex-3-en-1-yl-1H-1,2,3-triazol-1-yl)ethyl]-2,3-dihydrophthalazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 13.776921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0706935
• LogD (pH = 7.4): 2.070697
• Log P: 2.0706973
• 摩尔折射率: 105.7712 cm^3
• 极化性: 34.50688 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.4
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 4