(2H-1,3-benzodioxol-4-ylmethyl)[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 531753
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1(c(c(cn1)C(NCc1c2OCOc2ccc1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1cccc2c1OCO2
• InChI: InChI=1S/C20H21N3O2/c1-14(21-11-16-7-6-10-19-20(16)25-13-24-19)18-12-22-23(15(18)2)17-8-4-3-5-9-17/h3-10,12,14,21H,11,13H2,1-2H3
• InChIKey: QRZIIEBZILRACV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-4-ylmethyl)[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: (2H-1,3-benzodioxol-4-ylmethyl)[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: (1,3-benzodioxol-4-ylmethyl)[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1935706
• LogD (pH = 7.4): 2.923291
• Log P: 3.5812562
• 摩尔折射率: 97.6157 cm^3
• 极化性: 38.282623 Å^3
• 极化表面积: 48.31 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: 2.81
• LOG S: -4.17
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5