2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]acetic acid

• ChemBase编号: 841983
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(c1c([nH]nc1C)C)C(=O)O
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C18H19N5O4/c1-9-12-6-4-5-7-13(12)17(25)23(22-9)8-14(24)19-16(18(26)27)15-10(2)20-21-11(15)3/h4-7,16H,8H2,1-3H3,(H,19,24)(H,20,21)(H,26,27)
• InChIKey: ATAILUZIWLVXSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)[2-(4-methyl-1-oxophthalazin-2-yl)acetamido]acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl){[(4-methyl-1-oxo-2(1H)-phthalazinyl)acetyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.8665943
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.304276
• LogD (pH = 7.4): -3.447492
• Log P: -0.6741846
• 摩尔折射率: 97.5676 cm^3
• 极化性: 35.9466 Å^3
• 极化表面积: 127.75 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: 3
• Log P: 0.41
• LOG S: -2.24
• 极化表面积: 129.97 Å^2
• 可自由旋转的化学键: 5