N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 370578
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N(Cc1n[nH]c2c1CCC2)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCC2)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H19N5O2/c1-22(10-16-14-7-4-8-15(14)20-21-16)17(24)11-23-18(25)13-6-3-2-5-12(13)9-19-23/h2-3,5-6,9H,4,7-8,10-11H2,1H3,(H,20,21)
• InChIKey: MBLSQRIEZOZOLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-methyl-2-(1-oxo-2(1H)-phthalazinyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.191829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2137545
• LogD (pH = 7.4): 1.2138646
• Log P: 1.213866
• 摩尔折射率: 95.4649 cm^3
• 极化性: 34.63106 Å^3
• 极化表面积: 81.66 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: 0.88
• LOG S: -2.41
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4