[5-({[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2-(propan-2-yloxy)phenyl]methanol

• ChemBase编号: 842389
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: n1(c(c(cn1)C(NCc1cc(c(OC(C)C)cc1)CO)C)C)c1ccccc1
• Canonical SMILES: OCc1cc(CNC(c2cnn(c2C)c2ccccc2)C)ccc1OC(C)C
• InChI: InChI=1S/C23H29N3O2/c1-16(2)28-23-11-10-19(12-20(23)15-27)13-24-17(3)22-14-25-26(18(22)4)21-8-6-5-7-9-21/h5-12,14,16-17,24,27H,13,15H2,1-4H3
• InChIKey: JUCVVIJHOCTNPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2-(propan-2-yloxy)phenyl]methanol
• IUPAC传统名: [2-isopropoxy-5-({[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amino}methyl)phenyl]methanol
• 别名: [2-isopropoxy-5-({[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.671855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.99883133
• LogD (pH = 7.4): 2.6708455
• Log P: 3.8063846
• 摩尔折射率: 114.2953 cm^3
• 极化性: 44.491364 Å^3
• 极化表面积: 59.31 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: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -5.19
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7