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

• ChemBase编号: 475710
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCn1nnc(c1)C1COCC1
• Canonical SMILES: O=c1[nH]n(CCn2nnc(c2)C2CCOC2)c(=O)c2c1cccc2
• InChI: InChI=1S/C16H17N5O3/c22-15-12-3-1-2-4-13(12)16(23)21(18-15)7-6-20-9-14(17-19-20)11-5-8-24-10-11/h1-4,9,11H,5-8,10H2,(H,18,22)
• InChIKey: LKJAXXHLKNIDRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC传统名: 2-{2-[4-(oxolan-3-yl)-1,2,3-triazol-1-yl]ethyl}-3H-phthalazine-1,4-dione
• 别名: 2-{2-[4-(tetrahydrofuran-3-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45145792
• LogD (pH = 7.4): 0.45146108
• Log P: 0.4514613
• 摩尔折射率: 97.4481 cm^3
• 极化性: 31.822895 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: -1.38
• LOG S: -1.72
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 4