6-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-2-methyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 462651
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1=C(C(=O)N2CC(Cc3cc(CO)ccc3)CC2)CCC(=O)N1C
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C18H23N3O3/c1-20-17(23)6-5-16(19-20)18(24)21-8-7-14(11-21)9-13-3-2-4-15(10-13)12-22/h2-4,10,14,22H,5-9,11-12H2,1H3
• InChIKey: MBGQBBOSMOSGCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-2-methyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-2-methyl-4,5-dihydropyridazin-3-one
• 别名: 6-({3-[3-(hydroxymethyl)benzyl]pyrrolidin-1-yl}carbonyl)-2-methyl-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9831732
• LogD (pH = 7.4): 0.9831733
• Log P: 0.9831733
• 摩尔折射率: 91.1991 cm^3
• 极化性: 34.743538 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: -1.5
• LOG S: -1.63
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 4