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

• ChemBase编号: 696417
• 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(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)Cn1nc(C)c2c(c1=O)cccc2)Cc1nccn1C
• InChI: InChI=1S/C19H23N5O2/c1-4-10-23(12-17-20-9-11-22(17)3)18(25)13-24-19(26)16-8-6-5-7-15(16)14(2)21-24/h5-9,11H,4,10,12-13H2,1-3H3
• InChIKey: QDUPMJXVYPDWFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.540919
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41056603
• LogD (pH = 7.4): 0.9416088
• Log P: 0.95927894
• 摩尔折射率: 99.6569 cm^3
• 极化性: 37.268436 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: 0.81
• LOG S: -2.47
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 6