{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 774153
• 分子式: C18H20FN5
• 平均质量: 325.3833032
• 单一同位素质量: 325.17027389
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN(C(Cc1nccnc1)C)C
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C18H20FN5/c1-14(10-17-12-20-7-8-21-17)23(2)13-15-11-16(19)4-5-18(15)24-9-3-6-22-24/h3-9,11-12,14H,10,13H2,1-2H3
• InChIKey: UKUQWOZEQRKNQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: {[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}(methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-N-methyl-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9037842
• LogD (pH = 7.4): 0.7802543
• Log P: 2.167351
• 摩尔折射率: 92.0736 cm^3
• 极化性: 35.508045 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.17
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6