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

• ChemBase编号: 638633
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C20H27N5O2/c1-14(2)25(13-19-21-8-9-24(19)3)12-15-11-22-23-20(15)17-7-6-16(26-4)10-18(17)27-5/h6-11,14H,12-13H2,1-5H3,(H,22,23)
• InChIKey: FUCBAXXQBPBKFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.310554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9316036
• LogD (pH = 7.4): 2.3644137
• Log P: 2.6127884
• 摩尔折射率: 106.9372 cm^3
• 极化性: 42.025154 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: 1.78
• LOG S: -1.59
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 5