{1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-3-methylbutan-2-yl}dimethylamine

• ChemBase编号: 858330
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(c2n(cnc2c2ccccc2)CC(N(C)C)C(C)C)c(n(nc1)C)C
• Canonical SMILES: CC(C(N(C)C)Cn1cnc(c1c1cnn(c1C)C)c1ccccc1)C
• InChI: InChI=1S/C21H29N5/c1-15(2)19(24(4)5)13-26-14-22-20(17-10-8-7-9-11-17)21(26)18-12-23-25(6)16(18)3/h7-12,14-15,19H,13H2,1-6H3
• InChIKey: WTAPNTGUTRCVSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-3-methylbutan-2-yl}dimethylamine
• IUPAC传统名: {1-[5-(1,5-dimethylpyrazol-4-yl)-4-phenylimidazol-1-yl]-3-methylbutan-2-yl}dimethylamine
• 别名: (1-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-2-methylpropyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.10976799
• LogD (pH = 7.4): 1.177969
• Log P: 3.6288903
• 摩尔折射率: 119.174 cm^3
• 极化性: 43.82893 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.49
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6