3-{[cyclopropyl({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl})amino]methyl}phenol

• ChemBase编号: 532116
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: n1(ncc(c1)CN(C1CC1)Cc1cc(O)ccc1)c1cc(F)ccc1
• Canonical SMILES: Oc1cccc(c1)CN(C1CC1)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C20H20FN3O/c21-17-4-2-5-19(10-17)24-14-16(11-22-24)13-23(18-7-8-18)12-15-3-1-6-20(25)9-15/h1-6,9-11,14,18,25H,7-8,12-13H2
• InChIKey: SEQAMSAANCGYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[cyclopropyl({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl})amino]methyl}phenol
• IUPAC传统名: 3-{[cyclopropyl({[1-(3-fluorophenyl)pyrazol-4-yl]methyl})amino]methyl}phenol
• 别名: 3-[(cyclopropyl{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.422532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.099896
• LogD (pH = 7.4): 3.7052462
• Log P: 3.90725
• 摩尔折射率: 96.9835 cm^3
• 极化性: 37.253403 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 3.43
• LOG S: -3.0
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6