3-(1H-imidazol-4-yl)-2-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]propanoic acid

• ChemBase编号: 391527
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(C(=O)O)Cc1nc[nH]c1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NC(C(=O)O)Cc1c[nH]cn1
• InChI: InChI=1S/C17H17N5O4/c1-10-12-4-2-3-5-13(12)16(24)22(21-10)8-15(23)20-14(17(25)26)6-11-7-18-9-19-11/h2-5,7,9,14H,6,8H2,1H3,(H,18,19)(H,20,23)(H,25,26)
• InChIKey: JKCWTRQLCNPZRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-4-yl)-2-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]propanoic acid
• IUPAC传统名: 3-(1H-imidazol-4-yl)-2-[2-(4-methyl-1-oxophthalazin-2-yl)acetamido]propanoic acid
• 别名: N-[(4-methyl-1-oxo-2(1H)-phthalazinyl)acetyl]histidine

理论计算性质

JChem

• Acid pKa: 3.2094698
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7490201
• LogD (pH = 7.4): -2.6029704
• Log P: -1.7210509
• 摩尔折射率: 91.271 cm^3
• 极化性: 34.28012 Å^3
• 极化表面积: 127.75 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: 6
• 质子供体: 3
• Log P: -0.9
• LOG S: -2.33
• 极化表面积: 129.97 Å^2
• 可自由旋转的化学键: 6