{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[(1R)-1-(4-methoxyphenyl)ethyl]amine

• ChemBase编号: 490211
• 分子式: C19H19F2N3O
• 平均质量: 343.3704664
• 单一同位素质量: 343.14961868
• SMILES: c1(c(c[nH]n1)CN[C@@H](c1ccc(cc1)OC)C)c1c(cc(cc1)F)F
• Canonical SMILES: COc1ccc(cc1)[C@H](NCc1c[nH]nc1c1ccc(cc1F)F)C
• InChI: InChI=1S/C19H19F2N3O/c1-12(13-3-6-16(25-2)7-4-13)22-10-14-11-23-24-19(14)17-8-5-15(20)9-18(17)21/h3-9,11-12,22H,10H2,1-2H3,(H,23,24)/t12-/m1/s1
• InChIKey: ISPJJVIQZRGCDD-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[(1R)-1-(4-methoxyphenyl)ethyl]amine
• IUPAC传统名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[(1R)-1-(4-methoxyphenyl)ethyl]amine
• 别名: (1R)-N-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(4-methoxyphenyl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.182423
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0956128
• LogD (pH = 7.4): 2.560951
• Log P: 4.137635
• 摩尔折射率: 93.685 cm^3
• 极化性: 36.545105 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.14
• LOG S: -3.74
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 5