N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 495760
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C17H17N5O2/c23-16(15-13-6-3-7-14(13)20-21-15)18-8-9-22-17(24)12-5-2-1-4-11(12)10-19-22/h1-2,4-5,10H,3,6-9H2,(H,18,23)(H,20,21)
• InChIKey: HUJJZFCENSCSIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(1-oxophthalazin-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[2-(1-oxophthalazin-2(1H)-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.042623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5514115
• LogD (pH = 7.4): 1.5514147
• Log P: 1.5514158
• 摩尔折射率: 91.3664 cm^3
• 极化性: 32.600044 Å^3
• 极化表面积: 90.45 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: 2
• Log P: 0.25
• LOG S: -3.08
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4