{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 330700
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1(nc(c(c1C)CNC(c1c(n(nc1)c1ccc(cc1)OC)C)C)C)C(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C22H31N5O/c1-14(2)26-17(5)21(16(4)25-26)12-23-15(3)22-13-24-27(18(22)6)19-8-10-20(28-7)11-9-19/h8-11,13-15,23H,12H2,1-7H3
• InChIKey: OPFLMTRNVXPVEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72263885
• LogD (pH = 7.4): 2.4498823
• Log P: 3.332526
• 摩尔折射率: 126.124 cm^3
• 极化性: 44.10892 Å^3
• 极化表面积: 56.9 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: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.59
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 5