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

• ChemBase编号: 448319
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(CCn1c(ncc1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCCO2)C)CCn1ccnc1C
• InChI: InChI=1S/C20H25N5O2/c1-15-21-6-7-25(15)9-8-23(2)13-17-14-24(3)22-20(17)16-4-5-18-19(12-16)27-11-10-26-18/h4-7,12,14H,8-11,13H2,1-3H3
• InChIKey: DEUHIEHQLGNTKT-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}(methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(methyl)[2-(2-methylimidazol-1-yl)ethyl]amine
• 别名: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-methyl-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7063664
• LogD (pH = 7.4): 0.58860457
• Log P: 1.9187025
• 摩尔折射率: 115.6069 cm^3
• 极化性: 41.132374 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: 2.11
• LOG S: -2.73
• 极化表面积: 57.34 Å^2
• 可自由旋转的化学键: 6