N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase编号: 487948
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCc1n(cnc1)CC(C)C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)C(c1n[nH]c(=O)c2c1cccc2)C)C
• InChI: InChI=1S/C19H23N5O2/c1-12(2)10-24-11-20-8-14(24)9-21-18(25)13(3)17-15-6-4-5-7-16(15)19(26)23-22-17/h4-8,11-13H,9-10H2,1-3H3,(H,21,25)(H,23,26)
• InChIKey: XLELOVBYCYSXRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.042878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2056801
• LogD (pH = 7.4): 1.6483474
• Log P: 1.6809658
• 摩尔折射率: 99.7196 cm^3
• 极化性: 37.26695 Å^3
• 极化表面积: 88.38 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: 0.8
• LOG S: -2.46
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6