2-(3-hydroxypropyl)-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 452204
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: c1c(=O)n(ncc1N1CCN(CCC1)C)CCCO
• Canonical SMILES: OCCCn1ncc(cc1=O)N1CCCN(CC1)C
• InChI: InChI=1S/C13H22N4O2/c1-15-4-2-5-16(8-7-15)12-10-13(19)17(14-11-12)6-3-9-18/h10-11,18H,2-9H2,1H3
• InChIKey: ZFYIDDWNHTWBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
• 别名: 2-(3-hydroxypropyl)-5-(4-methyl-1,4-diazepan-1-yl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.928866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2505236
• LogD (pH = 7.4): -2.6009927
• Log P: -1.1207366
• 摩尔折射率: 76.625 cm^3
• 极化性: 28.212032 Å^3
• 极化表面积: 59.38 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: -1.18
• LOG S: -1.45
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4