[(3,5-dichloropyridin-4-yl)methyl]({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 387929
• 分子式: C17H15Cl2FN4
• 平均质量: 365.2322032
• 单一同位素质量: 364.06578008
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(Cc1c(Cl)cncc1Cl)C
• Canonical SMILES: CN(Cc1c(Cl)cncc1Cl)Cc1cn[nH]c1c1ccc(cc1)F
• InChI: InChI=1S/C17H15Cl2FN4/c1-24(10-14-15(18)7-21-8-16(14)19)9-12-6-22-23-17(12)11-2-4-13(20)5-3-11/h2-8H,9-10H2,1H3,(H,22,23)
• InChIKey: YWOOZMSPXZSQAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dichloropyridin-4-yl)methyl]({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(3,5-dichloropyridin-4-yl)methyl]({[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl})methylamine
• 别名: 1-(3,5-dichloropyridin-4-yl)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.16

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.594163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.981641
• LogD (pH = 7.4): 3.62439
• Log P: 3.643645
• 摩尔折射率: 95.5835 cm^3
• 极化性: 37.251247 Å^3
• 极化表面积: 44.81 Å^2