N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]acetamide

• ChemBase编号: 596357
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(CCCc1n(ccn1)C)C
• Canonical SMILES: O=C(N(CCCc1nccn1C)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H23N5O2/c1-14-15-7-4-5-8-16(15)19(26)24(21-14)13-18(25)23(3)11-6-9-17-20-10-12-22(17)2/h4-5,7-8,10,12H,6,9,11,13H2,1-3H3
• InChIKey: ZGVQSLRDGFTHJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]acetamide
• IUPAC传统名: N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)-N-[3-(1-methylimidazol-2-yl)propyl]acetamide
• 别名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.647281
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12793915
• LogD (pH = 7.4): 0.5670713
• Log P: 0.60562253
• 摩尔折射率: 99.8387 cm^3
• 极化性: 37.269615 Å^3
• 极化表面积: 70.8 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: 0
• Log P: -0.17
• LOG S: -2.94
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 6