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

• ChemBase编号: 862939
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1cc2c(OCO2)cc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C16H19N3O2/c1-3-6-19-10-14(12(2)18-19)9-17-8-13-4-5-15-16(7-13)21-11-20-15/h3-5,7,10,17H,1,6,8-9,11H2,2H3
• InChIKey: GSLZHADWPSDPCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5190759
• LogD (pH = 7.4): 1.1933736
• Log P: 2.1697812
• 摩尔折射率: 92.3431 cm^3
• 极化性: 31.438326 Å^3
• 极化表面积: 48.31 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.42
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6