3-({[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}(pyridin-4-ylmethyl)amino)propan-1-ol

• ChemBase编号: 792943
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN(Cc1ccncc1)CCCO
• Canonical SMILES: OCCCN(Cc1cc(F)ccc1n1cccn1)Cc1ccncc1
• InChI: InChI=1S/C19H21FN4O/c20-18-3-4-19(24-11-1-7-22-24)17(13-18)15-23(10-2-12-25)14-16-5-8-21-9-6-16/h1,3-9,11,13,25H,2,10,12,14-15H2
• InChIKey: QKEQOZLWAZSTMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}(pyridin-4-ylmethyl)amino)propan-1-ol
• IUPAC传统名: 3-({[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}(pyridin-4-ylmethyl)amino)propan-1-ol
• 别名: 3-[[5-fluoro-2-(1H-pyrazol-1-yl)benzyl](pyridin-4-ylmethyl)amino]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45123425
• LogD (pH = 7.4): 1.3143139
• Log P: 2.0198214
• 摩尔折射率: 96.7922 cm^3
• 极化性: 37.09528 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -0.87
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8