2-{[3-cyclopropyl-1-(2-hydroxybutyl)-1H-1,2,4-triazol-5-yl]methyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 688479
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nc(nn1CC(O)CC)C1CC1)Cn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: CCC(Cn1nc(nc1Cn1ncc2c(c1=O)cccc2)C1CC1)O
• InChI: InChI=1S/C18H21N5O2/c1-2-14(24)10-22-16(20-17(21-22)12-7-8-12)11-23-18(25)15-6-4-3-5-13(15)9-19-23/h3-6,9,12,14,24H,2,7-8,10-11H2,1H3
• InChIKey: GGJQWGIVGWGRJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-cyclopropyl-1-(2-hydroxybutyl)-1H-1,2,4-triazol-5-yl]methyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{[5-cyclopropyl-2-(2-hydroxybutyl)-1,2,4-triazol-3-yl]methyl}phthalazin-1-one
• 别名: 2-{[3-cyclopropyl-1-(2-hydroxybutyl)-1H-1,2,4-triazol-5-yl]methyl}phthalazin-1(2H)-one

理论计算性质

Provided by Chembridge

• Log P: 0.4
• LOG S: -2.02
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 106.35 cm^3
• 极化性: 34.999973 Å^3
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.725713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3784795
• LogD (pH = 7.4): 2.378698
• Log P: 2.378701