2-(2-{4-[5-(hydroxymethyl)furan-2-yl]-1H-1,2,3-triazol-1-yl}ethyl)-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase编号: 768428
• 分子式: C17H15N5O4
• 平均质量: 353.3321
• 单一同位素质量: 353.11240399
• SMILES: c1(nnn(c1)CCn1c(=O)c2c(c(=O)[nH]1)cccc2)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nnn(c1)CCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C17H15N5O4/c23-10-11-5-6-15(26-11)14-9-21(20-18-14)7-8-22-17(25)13-4-2-1-3-12(13)16(24)19-22/h1-6,9,23H,7-8,10H2,(H,19,24)
• InChIKey: LSTXECINCNIVGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[5-(hydroxymethyl)furan-2-yl]-1H-1,2,3-triazol-1-yl}ethyl)-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC传统名: 2-(2-{4-[5-(hydroxymethyl)furan-2-yl]-1,2,3-triazol-1-yl}ethyl)-3H-phthalazine-1,4-dione
• 别名: 2-(2-{4-[5-(hydroxymethyl)-2-furyl]-1H-1,2,3-triazol-1-yl}ethyl)-2,3-dihydrophthalazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 13.424331
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43371987
• LogD (pH = 7.4): 0.4337198
• Log P: 0.4337202
• 摩尔折射率: 102.7094 cm^3
• 极化性: 34.827553 Å^3
• 极化表面积: 113.49 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: -1.2
• LOG S: -2.06
• 极化表面积: 118.94 Å^2
• 可自由旋转的化学键: 5