{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 498803
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1c(c2c(cc(cc2)OC)OC)n[nH]c1)C(C)C
• Canonical SMILES: COc1ccc(c(c1)OC)c1n[nH]cc1CN(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H31N5O2/c1-14(2)27(13-20-15(3)25-26(5)16(20)4)12-17-11-23-24-22(17)19-9-8-18(28-6)10-21(19)29-7/h8-11,14H,12-13H2,1-7H3,(H,23,24)
• InChIKey: GTIFNHJQPKYKAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}(isopropyl)[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2-propanamine

理论计算性质

JChem

• Acid pKa: 14.310573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30823964
• LogD (pH = 7.4): 2.057789
• Log P: 3.1932073
• 摩尔折射率: 128.4033 cm^3
• 极化性: 45.544056 Å^3
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.27
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 5