{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 510779
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CNC(c1ncncc1)C
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)C1CCCCC1)CNC(c1ccncn1)C
• InChI: InChI=1S/C23H29N5/c1-17(22-12-13-24-16-26-22)25-14-21-15-28(2)27-23(21)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-13,15-18,25H,3-7,14H2,1-2H3
• InChIKey: LQCHWVFHNSDBTH-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-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1-(4-pyrimidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4775329
• LogD (pH = 7.4): 4.1413827
• Log P: 4.5587187
• 摩尔折射率: 124.4138 cm^3
• 极化性: 44.99306 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.4
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6