N-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-N,1-dimethylpiperidin-4-amine

• ChemBase编号: 786742
• 分子式: C25H32N4
• 平均质量: 388.54838
• 单一同位素质量: 388.26269704
• SMILES: n1(nc(c(c1)CN(C1CCN(CC1)C)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CN1CCC(CC1)N(Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C)C
• InChI: InChI=1S/C25H32N4/c1-19-10-11-20(2)24(16-19)29-18-22(25(26-29)21-8-6-5-7-9-21)17-28(4)23-12-14-27(3)15-13-23/h5-11,16,18,23H,12-15,17H2,1-4H3
• InChIKey: ZTFAHXKMEZCCKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-N,1-dimethylpiperidin-4-amine
• IUPAC传统名: N-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}-N,1-dimethylpiperidin-4-amine
• 别名: N-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-N,1-dimethyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.109212935
• LogD (pH = 7.4): 2.582019
• Log P: 5.087186
• 摩尔折射率: 123.2601 cm^3
• 极化性: 49.10767 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.88
• LOG S: -4.28
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5