2-(2-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}ethyl)-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase编号: 637027
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(nc(cc1C)C)CC(NCCn1c(=O)c2c(c(=O)[nH]1)cccc2)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H23N5O2/c1-12-10-14(3)23(20-12)11-13(2)19-8-9-22-18(25)16-7-5-4-6-15(16)17(24)21-22/h4-7,10,13,19H,8-9,11H2,1-3H3,(H,21,24)
• InChIKey: WFZORQVNFFIUKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}ethyl)-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC传统名: 2-(2-{[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino}ethyl)-3H-phthalazine-1,4-dione
• 别名: 2-(2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]amino}ethyl)-2,3-dihydrophthalazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 13.778663
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0553088
• LogD (pH = 7.4): -0.5361588
• Log P: 0.9517255
• 摩尔折射率: 107.3883 cm^3
• 极化性: 35.861904 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.99
• 极化表面积: 84.71 Å^2
• 可自由旋转的化学键: 6