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

• ChemBase编号: 833568
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCCO2)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C24H25N5O2/c1-27(15-18-5-3-6-21(13-18)29-10-4-9-25-29)16-20-17-28(2)26-24(20)19-7-8-22-23(14-19)31-12-11-30-22/h3-10,13-14,17H,11-12,15-16H2,1-2H3
• InChIKey: RHPRYEHQKPBRFP-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){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(methyl){[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6119644
• LogD (pH = 7.4): 2.2875662
• Log P: 3.6990025
• 摩尔折射率: 132.2 cm^3
• 极化性: 47.89532 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: 3.66
• LOG S: -3.71
• 极化表面积: 57.34 Å^2
• 可自由旋转的化学键: 6