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

• ChemBase编号: 553910
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C(c1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C17H19N5O3/c1-10(15-13-5-3-4-6-14(13)17(24)22-21-15)16(23)18-8-11-7-12(9-25-2)20-19-11/h3-7,10H,8-9H2,1-2H3,(H,18,23)(H,19,20)(H,22,24)
• InChIKey: PJCPPHJPUDBXTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.968549
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.59284955
• LogD (pH = 7.4): 0.5927831
• Log P: 0.59288913
• 摩尔折射率: 92.8562 cm^3
• 极化性: 34.38533 Å^3
• 极化表面积: 108.47 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: 5
• 质子供体: 3
• Log P: -0.34
• LOG S: -2.71
• 极化表面积: 112.76 Å^2
• 可自由旋转的化学键: 6