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

• ChemBase编号: 503019
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C23H25N5O/c1-17-13-24-22(25-17)16-27(2)14-19-15-28(3)26-23(19)18-9-11-21(12-10-18)29-20-7-5-4-6-8-20/h4-13,15H,14,16H2,1-3H3,(H,24,25)
• InChIKey: YHZYIMHWMPSAOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-2-yl)methyl]{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: methyl[(4-methyl-1H-imidazol-2-yl)methyl]{[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}amine
• 别名: N-methyl-1-(4-methyl-1H-imidazol-2-yl)-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.010586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3901095
• LogD (pH = 7.4): 3.5862439
• Log P: 3.6864052
• 摩尔折射率: 125.995 cm^3
• 极化性: 45.43416 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.18
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7