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

• ChemBase编号: 739360
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C19H21N5O2/c25-18(13-24-19(26)16-5-2-1-4-15(16)12-22-24)20-9-3-11-23-17(8-10-21-23)14-6-7-14/h1-2,4-5,8,10,12,14H,3,6-7,9,11,13H2,(H,20,25)
• InChIKey: ALKDHAPHINWIAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.898583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0208654
• LogD (pH = 7.4): 1.0211494
• Log P: 1.0211531
• 摩尔折射率: 110.0786 cm^3
• 极化性: 36.54433 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.62
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 7