(2H-1,3-benzodioxol-5-ylmethyl)(1-methoxypropan-2-yl){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 538669
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1cc2c(OCO2)cc1)C(COC)C
• Canonical SMILES: COCC(N(Cc1cn(nc1C)CC=C)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H27N3O3/c1-5-8-23-12-18(16(3)21-23)11-22(15(2)13-24-4)10-17-6-7-19-20(9-17)26-14-25-19/h5-7,9,12,15H,1,8,10-11,13-14H2,2-4H3
• InChIKey: GPFMAALXUFMZAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)(1-methoxypropan-2-yl){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)(1-methoxypropan-2-yl){[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-methoxypropan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7661988
• LogD (pH = 7.4): 2.4639323
• Log P: 2.9224288
• 摩尔折射率: 113.1001 cm^3
• 极化性: 39.497612 Å^3
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.17
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 9