5-(4-methyl-1,4-diazepan-1-yl)-2-[3-(pyridin-3-yl)propyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 725146
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1c(=O)n(ncc1N1CCN(CCC1)C)CCCc1cnccc1
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)CCCc1cccnc1
• InChI: InChI=1S/C18H25N5O/c1-21-8-4-9-22(12-11-21)17-13-18(24)23(20-15-17)10-3-6-16-5-2-7-19-14-16/h2,5,7,13-15H,3-4,6,8-12H2,1H3
• InChIKey: WUSFFQYUYFZQQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4728043
• LogD (pH = 7.4): -0.732151
• Log P: 0.7494363
• 摩尔折射率: 97.279 cm^3
• 极化性: 36.266895 Å^3
• 极化表面积: 52.04 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: 0
• Log P: 0.73
• LOG S: -0.91
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5