N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 859161
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCN(C(=O)c1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C18H21N5O2/c1-12-11-13(2)23(21-12)10-6-9-22(3)18(25)16-14-7-4-5-8-15(14)17(24)20-19-16/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,20,24)
• InChIKey: XMBAZBMJAVVSAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.809762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0524487
• LogD (pH = 7.4): 1.0553216
• Log P: 1.0555099
• 摩尔折射率: 107.0058 cm^3
• 极化性: 35.345604 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -4.01
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5