(4-{[1-(4-methylphthalazin-1-yl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 350704
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(N2CC(Cc3ccc(cc3)CO)CC2)nnc(c2c1cccc2)C
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)c1nnc(c2c1cccc2)C
• InChI: InChI=1S/C21H23N3O/c1-15-19-4-2-3-5-20(19)21(23-22-15)24-11-10-18(13-24)12-16-6-8-17(14-25)9-7-16/h2-9,18,25H,10-14H2,1H3
• InChIKey: LDHSFVZLHXVLDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(4-methylphthalazin-1-yl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(4-methylphthalazin-1-yl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: (4-{[1-(4-methylphthalazin-1-yl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.051071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1067219
• LogD (pH = 7.4): 3.1799269
• Log P: 3.180945
• 摩尔折射率: 103.0727 cm^3
• 极化性: 39.447643 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.07
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4