2-{3-[({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}amino)methyl]phenoxy}ethan-1-ol

• ChemBase编号: 511186
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: n1(c(c(cn1)C(NCc1cc(OCCO)ccc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: OCCOc1cccc(c1)CNC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C25H27N3O2/c1-18(26-16-20-7-5-10-22(15-20)30-14-13-29)24-17-27-28(19(24)2)25-12-6-9-21-8-3-4-11-23(21)25/h3-12,15,17-18,26,29H,13-14,16H2,1-2H3
• InChIKey: CIACXAISDUORGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}amino)methyl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-{3-[({1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}amino)methyl]phenoxy}ethanol
• 别名: 2-{3-[({1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}amino)methyl]phenoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2962193
• LogD (pH = 7.4): 2.9700623
• Log P: 4.099726
• 摩尔折射率: 121.0545 cm^3
• 极化性: 48.37734 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: 3.47
• LOG S: -5.18
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 8