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

• ChemBase编号: 649689
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: n1(ncc(c1)CN(CCn1c(ncc1)C)C)c1ccc(cc1)C(C)C
• Canonical SMILES: CN(Cc1cnn(c1)c1ccc(cc1)C(C)C)CCn1ccnc1C
• InChI: InChI=1S/C20H27N5/c1-16(2)19-5-7-20(8-6-19)25-15-18(13-22-25)14-23(4)11-12-24-10-9-21-17(24)3/h5-10,13,15-16H,11-12,14H2,1-4H3
• InChIKey: OUXRXPDTVCQUOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]({1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}methyl)amine
• IUPAC传统名: {[1-(4-isopropylphenyl)pyrazol-4-yl]methyl}(methyl)[2-(2-methylimidazol-1-yl)ethyl]amine
• 别名: N-{[1-(4-isopropylphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-methyl-1H-imidazol-1-yl)ethanamine

理论计算性质

Provided by Chembridge

• Log P: 3.27
• LOG S: -3.44
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 103.5344 cm^3
• 极化性: 39.861572 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: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29853463
• LogD (pH = 7.4): 2.5338259
• Log P: 3.275462