N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 650264
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCc1n(nc(c1)C)C
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCc1cc(nn1C)C
• InChI: InChI=1S/C16H17N5O2/c1-11-7-13(20(2)19-11)9-17-15(22)10-21-16(23)14-6-4-3-5-12(14)8-18-21/h3-8H,9-10H2,1-2H3,(H,17,22)
• InChIKey: HMWHHJPAVIADSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(1-oxophthalazin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.317577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31113842
• LogD (pH = 7.4): 0.31197506
• Log P: 0.3119862
• 摩尔折射率: 97.8627 cm^3
• 极化性: 31.677927 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.59
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 4