{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine

• ChemBase编号: 626710
• 分子式: C25H29N5
• 平均质量: 399.53126
• 单一同位素质量: 399.24229595
• SMILES: n1(nc(c(c1)CN(Cc1n(ccn1)CC)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CCn1ccnc1CN(Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C)C
• InChI: InChI=1S/C25H29N5/c1-5-29-14-13-26-24(29)18-28(4)16-22-17-30(23-15-19(2)11-12-20(23)3)27-25(22)21-9-7-6-8-10-21/h6-15,17H,5,16,18H2,1-4H3
• InChIKey: YDAHVNIOBORWJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}[(1-ethylimidazol-2-yl)methyl]methylamine
• 别名: 1-[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1484375
• LogD (pH = 7.4): 5.2327952
• Log P: 5.320033
• 摩尔折射率: 124.3487 cm^3
• 极化性: 49.059807 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.97
• LOG S: -5.38
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6