{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 505543
• 分子式: C18H20FN5
• 平均质量: 325.3833032
• 单一同位素质量: 325.17027389
• SMILES: n1(nc(c(c1C)CN(Cc1nccnc1)C)C)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1c(C)nn(c1C)c1ccc(cc1)F)Cc1nccnc1
• InChI: InChI=1S/C18H20FN5/c1-13-18(12-23(3)11-16-10-20-8-9-21-16)14(2)24(22-13)17-6-4-15(19)5-7-17/h4-10H,11-12H2,1-3H3
• InChIKey: LQGKPPWDHKAPSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: {[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]-N-methyl-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1215639
• LogD (pH = 7.4): 1.8218479
• Log P: 1.8446946
• 摩尔折射率: 92.6966 cm^3
• 极化性: 35.423046 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.46
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5