5-(4-methyl-1,4-diazepan-1-yl)-2-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 606349
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1c(=O)n(ncc1N1CCN(CCC1)C)Cc1ccc(n2nccc2)cc1
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H24N6O/c1-23-9-3-10-24(13-12-23)19-14-20(27)26(22-15-19)16-17-4-6-18(7-5-17)25-11-2-8-21-25/h2,4-8,11,14-15H,3,9-10,12-13,16H2,1H3
• InChIKey: SJDFCMYXQNCNDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1,4-diazepan-1-yl)-2-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-methyl-1,4-diazepan-1-yl)-2-{[4-(pyrazol-1-yl)phenyl]methyl}pyridazin-3-one
• 别名: 5-(4-methyl-1,4-diazepan-1-yl)-2-[4-(1H-pyrazol-1-yl)benzyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8101455
• LogD (pH = 7.4): -0.16055952
• Log P: 1.3196974
• 摩尔折射率: 108.4416 cm^3
• 极化性: 40.557625 Å^3
• 极化表面积: 56.97 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: 0
• Log P: 1.48
• LOG S: -3.12
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4