[4-({1-[6-(2-methoxyphenyl)pyridazin-3-yl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 463482
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(c2nnc(c3c(OC)cccc3)cc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)N1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C23H25N3O2/c1-28-22-5-3-2-4-20(22)21-10-11-23(25-24-21)26-13-12-19(15-26)14-17-6-8-18(16-27)9-7-17/h2-11,19,27H,12-16H2,1H3
• InChIKey: IBISMOJJHFOURA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[6-(2-methoxyphenyl)pyridazin-3-yl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[6-(2-methoxyphenyl)pyridazin-3-yl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [4-({1-[6-(2-methoxyphenyl)pyridazin-3-yl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.051071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9325652
• LogD (pH = 7.4): 3.9354653
• Log P: 3.9355025
• 摩尔折射率: 113.2584 cm^3
• 极化性: 43.63233 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.29
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6