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

• ChemBase编号: 691266
• 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(CCc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCCO2)C)CCc1cnn(c1)C
• InChI: InChI=1S/C20H25N5O2/c1-23(7-6-15-11-21-24(2)12-15)13-17-14-25(3)22-20(17)16-4-5-18-19(10-16)27-9-8-26-18/h4-5,10-12,14H,6-9,13H2,1-3H3
• InChIKey: LGIAHKLWGHEYNX-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-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(methyl)[2-(1-methylpyrazol-4-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-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9087262
• LogD (pH = 7.4): 0.6464439
• Log P: 2.3297052
• 摩尔折射率: 127.4967 cm^3
• 极化性: 41.12524 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: 1.82
• LOG S: -3.46
• 极化表面积: 57.34 Å^2
• 可自由旋转的化学键: 6