6-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 755146
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C18H21N3O3/c1-20-17(23)7-6-16(19-20)18(24)21-9-8-15(11-21)10-13-2-4-14(12-22)5-3-13/h2-7,15,22H,8-12H2,1H3
• InChIKey: LZDZAVAGEUQWQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-2-methylpyridazin-3-one
• 别名: 6-({3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}carbonyl)-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1085752
• LogD (pH = 7.4): 1.1085752
• Log P: 1.1085752
• 摩尔折射率: 92.2691 cm^3
• 极化性: 34.498714 Å^3
• 极化表面积: 73.21 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: -0.56
• LOG S: -2.42
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4