2-({[3-(1H-pyrazol-1-yl)phenyl]methyl}(pyridin-2-ylmethyl)amino)butan-1-ol

• ChemBase编号: 542581
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1(nccc1)c1cc(CN(Cc2ncccc2)C(CO)CC)ccc1
• Canonical SMILES: CCC(N(Cc1ccccn1)Cc1cccc(c1)n1cccn1)CO
• InChI: InChI=1S/C20H24N4O/c1-2-19(16-25)23(15-18-8-3-4-10-21-18)14-17-7-5-9-20(13-17)24-12-6-11-22-24/h3-13,19,25H,2,14-16H2,1H3
• InChIKey: QHQPJXABZVNVHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(1H-pyrazol-1-yl)phenyl]methyl}(pyridin-2-ylmethyl)amino)butan-1-ol
• IUPAC传统名: 2-({[3-(pyrazol-1-yl)phenyl]methyl}(pyridin-2-ylmethyl)amino)butan-1-ol
• 别名: 2-[[3-(1H-pyrazol-1-yl)benzyl](pyridin-2-ylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49815345
• LogD (pH = 7.4): 2.2420735
• Log P: 2.837729
• 摩尔折射率: 100.131 cm^3
• 极化性: 39.317345 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -1.54
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8