N-{1-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 492272
• 分子式: C17H16F3N5O
• 平均质量: 363.3370496
• 单一同位素质量: 363.13069482
• SMILES: c1(cn(nc1)c1ccc(cc1)OC)C(Nc1nc(C(F)(F)F)ncc1)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)C(Nc1ccnc(n1)C(F)(F)F)C
• InChI: InChI=1S/C17H16F3N5O/c1-11(23-15-7-8-21-16(24-15)17(18,19)20)12-9-22-25(10-12)13-3-5-14(26-2)6-4-13/h3-11H,1-2H3,(H,21,23,24)
• InChIKey: OWRVHAGDEYLSDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-{1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl}-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-{1-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• Log P: 3.7369738
• 摩尔折射率: 92.7205 cm^3
• 极化性: 33.6182 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.40304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7368937
• LogD (pH = 7.4): 3.7369728

Provided by Chembridge

• Log P: 1.78
• LOG S: -3.79
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1