{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine

• ChemBase编号: 597233
• 分子式: C25H35N5
• 平均质量: 405.5789
• 单一同位素质量: 405.28924615
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: CC(N(Cc1nccn1C)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C)C
• InChI: InChI=1S/C25H35N5/c1-19(2)30(18-24-26-14-15-28(24)3)17-23-16-29(4)27-25(23)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h10-16,19-20H,5-9,17-18H2,1-4H3
• InChIKey: ZMZHJGXHZMJBAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine
• IUPAC传统名: {[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}(isopropyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: N-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4950168
• LogD (pH = 7.4): 4.922643
• Log P: 5.166796
• 摩尔折射率: 135.4184 cm^3
• 极化性: 49.049145 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: 4.96
• LOG S: -5.18
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6