{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine

• ChemBase编号: 541176
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: CC(N(Cc1nccn1C)Cc1cn(nc1c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C21H27N5O2/c1-15(2)26(14-20-22-7-8-24(20)3)13-17-12-25(4)23-21(17)16-5-6-18-19(11-16)28-10-9-27-18/h5-8,11-12,15H,9-10,13-14H2,1-4H3
• InChIKey: XBRVWMRKEXKJDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(isopropyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8934019
• LogD (pH = 7.4): 2.3208935
• Log P: 2.5649395
• 摩尔折射率: 120.1842 cm^3
• 极化性: 43.05164 Å^3
• 极化表面积: 57.34 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: 7
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.67
• 极化表面积: 57.34 Å^2
• 可自由旋转的化学键: 5