(2H-1,3-benzodioxol-4-ylmethyl)[(3-tert-butyl-1H-pyrazol-5-yl)methyl]methylamine

• ChemBase编号: 657934
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c(cc([nH]1)CN(Cc1c2OCOc2ccc1)C)C(C)(C)C
• Canonical SMILES: CN(Cc1[nH]nc(c1)C(C)(C)C)Cc1cccc2c1OCO2
• InChI: InChI=1S/C17H23N3O2/c1-17(2,3)15-8-13(18-19-15)10-20(4)9-12-6-5-7-14-16(12)22-11-21-14/h5-8H,9-11H2,1-4H3,(H,18,19)
• InChIKey: AYZPOCXBJYIFAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-4-ylmethyl)[(3-tert-butyl-1H-pyrazol-5-yl)methyl]methylamine
• IUPAC传统名: (2H-1,3-benzodioxol-4-ylmethyl)[(5-tert-butyl-2H-pyrazol-3-yl)methyl]methylamine
• 别名: (1,3-benzodioxol-4-ylmethyl)[(3-tert-butyl-1H-pyrazol-5-yl)methyl]methylamine

理论计算性质

JChem

• Acid pKa: 14.423653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.33944
• LogD (pH = 7.4): 3.361103
• Log P: 3.417441
• 摩尔折射率: 86.839 cm^3
• 极化性: 33.522327 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -2.96
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5