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

• ChemBase编号: 626314
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)CN1N=C(CC1)C
• Canonical SMILES: O=C(CN1CCC(=N1)C)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C16H19N5O2/c1-12-6-8-20(19-12)11-15(22)17-7-9-21-16(23)14-5-3-2-4-13(14)10-18-21/h2-5,10H,6-9,11H2,1H3,(H,17,22)
• InChIKey: BRNIYDQTVGTDBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0212555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13890624
• LogD (pH = 7.4): -0.13669394
• Log P: -0.13666566
• 摩尔折射率: 87.3943 cm^3
• 极化性: 32.379875 Å^3
• 极化表面积: 77.37 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: -1.85
• LOG S: -1.22
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5