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

• ChemBase编号: 699760
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1c(=O)n(ncc1N1CCN(CCC1)C)CC1CNCC1
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)CC1CCNC1
• InChI: InChI=1S/C15H25N5O/c1-18-5-2-6-19(8-7-18)14-9-15(21)20(17-11-14)12-13-3-4-16-10-13/h9,11,13,16H,2-8,10,12H2,1H3
• InChIKey: MSRHISMNFICWLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.1593695
• LogD (pH = 7.4): -5.3945584
• Log P: -0.7892473
• 摩尔折射率: 85.7419 cm^3
• 极化性: 32.05623 Å^3
• 极化表面积: 51.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.14
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3