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

• ChemBase编号: 843083
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(nccc1)Cc1cc(CN(Cc2cnccc2)C(CO)CC)ccc1
• Canonical SMILES: CCC(N(Cc1cccnc1)Cc1cccc(c1)Cn1cccn1)CO
• InChI: InChI=1S/C21H26N4O/c1-2-21(17-26)24(15-20-8-4-9-22-13-20)14-18-6-3-7-19(12-18)16-25-11-5-10-23-25/h3-13,21,26H,2,14-17H2,1H3
• InChIKey: YMFBAHCLJPZVQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.047503043
• LogD (pH = 7.4): 1.7054307
• Log P: 2.8227718
• 摩尔折射率: 115.8075 cm^3
• 极化性: 40.387234 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -1.5
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 9