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

• ChemBase编号: 687454
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(c(nn(c1)C)C)Cn1c(=O)cc(cn1)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1cn(nc1C)C
• InChI: InChI=1S/C16H24N6O/c1-13-14(11-20(3)18-13)12-22-16(23)9-15(10-17-22)21-6-4-5-19(2)7-8-21/h9-11H,4-8,12H2,1-3H3
• InChIKey: YNICXOWULIDYEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
• 别名: 2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)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): -3.3373632
• LogD (pH = 7.4): -1.6871557
• Log P: -0.20689093
• 摩尔折射率: 103.5748 cm^3
• 极化性: 33.822716 Å^3
• 极化表面积: 56.97 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: 0
• Log P: -0.01
• LOG S: -2.81
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 3