4-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 601828
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(C(=O)N2C(C=CC2)CCCC)n[nH]c(=O)c2c1cccc2
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C17H19N3O2/c1-2-3-7-12-8-6-11-20(12)17(22)15-13-9-4-5-10-14(13)16(21)19-18-15/h4-6,8-10,12H,2-3,7,11H2,1H3,(H,19,21)
• InChIKey: HDKONLMXYRHZSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-2H-phthalazin-1-one
• 别名: 4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 10.809041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6189613
• LogD (pH = 7.4): 2.6188133
• Log P: 2.6189632
• 摩尔折射率: 85.9012 cm^3
• 极化性: 31.797113 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.27
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4