2-[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase编号: 331166
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCNCc1c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCCn1[nH]c(=O)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C18H21N5O2/c1-3-9-22-12-14(13(2)20-22)11-19-8-10-23-18(25)16-7-5-4-6-15(16)17(24)21-23/h3-7,12,19H,1,8-11H2,2H3,(H,21,24)
• InChIKey: MVMYUKMZPRKQSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.778658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5833927
• LogD (pH = 7.4): 0.1475044
• Log P: 0.9895912
• 摩尔折射率: 107.5061 cm^3
• 极化性: 35.768543 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.75
• 极化表面积: 84.71 Å^2
• 可自由旋转的化学键: 7