N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 648387
• 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[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)Cn1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C19H23N5O2/c1-4-7-14-10-15(21-20-14)11-23(3)18(25)12-24-19(26)17-9-6-5-8-16(17)13(2)22-24/h5-6,8-10H,4,7,11-12H2,1-3H3,(H,20,21)
• InChIKey: YWFRHNVSQSOHFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: N-methyl-2-(4-methyl-1-oxophthalazin-2(1H)-yl)-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.372629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4537432
• LogD (pH = 7.4): 1.4538826
• Log P: 1.4538844
• 摩尔折射率: 100.6457 cm^3
• 极化性: 37.263073 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 1.15
• LOG S: -2.76
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6