{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine

• ChemBase编号: 378156
• 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(C(c1c([nH]nc1C)C)C)C
• Canonical SMILES: Cn1nc(c(c1)CN(C(c1c(C)n[nH]c1C)C)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H27N5O2/c1-13-20(14(2)23-22-13)15(3)25(4)11-17-12-26(5)24-21(17)16-6-7-18-19(10-16)28-9-8-27-18/h6-7,10,12,15H,8-9,11H2,1-5H3,(H,22,23)
• InChIKey: KCYLDQGOGZTSPW-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-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• 别名: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 15.016449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.013160293
• LogD (pH = 7.4): 1.7607791
• Log P: 2.6648746
• 摩尔折射率: 121.6857 cm^3
• 极化性: 42.964466 Å^3
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.1
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 5