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

• ChemBase编号: 615611
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c2nnc(N3CC(Cc4cc(CO)ccc4)CC3)cc2)n(ccn1)C
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C20H23N5O/c1-24-10-8-21-20(24)18-5-6-19(23-22-18)25-9-7-16(13-25)11-15-3-2-4-17(12-15)14-26/h2-6,8,10,12,16,26H,7,9,11,13-14H2,1H3
• InChIKey: KJBPEJNHRSYMEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.043483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.573958
• LogD (pH = 7.4): 2.5758998
• Log P: 2.5759246
• 摩尔折射率: 114.6121 cm^3
• 极化性: 38.985676 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.2
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5