4-oxo-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 432807
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)NCC1(CC1)Cn1nccc1
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C17H17N5O2/c23-15-13-5-2-1-4-12(13)14(20-21-15)16(24)18-10-17(6-7-17)11-22-9-3-8-19-22/h1-5,8-9H,6-7,10-11H2,(H,18,24)(H,21,23)
• InChIKey: DJFQFFYPIXPSMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: 4-oxo-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}-3H-phthalazine-1-carboxamide
• 别名: 4-oxo-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-3,4-dihydrophthalazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.811055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0087152
• LogD (pH = 7.4): 1.0087006
• Log P: 1.0088516
• 摩尔折射率: 99.325 cm^3
• 极化性: 32.946125 Å^3
• 极化表面积: 88.38 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: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.22
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5