{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 857940
• 分子式: C24H26FN5
• 平均质量: 403.4951432
• 单一同位素质量: 403.21722408
• SMILES: n1(c(c(cn1)C(NCc1cc(n2nc(cc2C)C)ccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C24H26FN5/c1-16-11-17(2)29(28-16)22-9-5-7-20(12-22)14-26-18(3)24-15-27-30(19(24)4)23-10-6-8-21(25)13-23/h5-13,15,18,26H,14H2,1-4H3
• InChIKey: YFEVLPGZIFHNAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: {[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.563985
• LogD (pH = 7.4): 3.1403933
• Log P: 4.5174747
• 摩尔折射率: 120.1681 cm^3
• 极化性: 46.075665 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 4.19
• LOG S: -7.14
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6