[(2S)-1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 410015
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: c1(c(nn(c1)c1c(C)cccc1)c1cc(c(cc1)OC)F)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C
• InChI: InChI=1S/C23H26FN3O2/c1-16-6-3-4-8-21(16)27-14-18(13-26-11-5-7-19(26)15-28)23(25-27)17-9-10-22(29-2)20(24)12-17/h3-4,6,8-10,12,14,19,28H,5,7,11,13,15H2,1-2H3/t19-/m0/s1
• InChIKey: WAQCIIVMAPPDLM-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S)-1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.112015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2438645
• LogD (pH = 7.4): 2.931672
• Log P: 4.3074512
• 摩尔折射率: 112.9509 cm^3
• 极化性: 44.754406 Å^3
• 极化表面积: 50.52 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: 5
• 质子供体: 1
• Log P: 4.36
• LOG S: -4.21
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5