N-(2H-1,3-benzodioxol-4-ylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 498243
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)Cc1c2OCOc2ccc1
• Canonical SMILES: Cc1nn(c(c1CN(C1CC1)Cc1cccc2c1OCO2)C)C
• InChI: InChI=1S/C18H23N3O2/c1-12-16(13(2)20(3)19-12)10-21(15-7-8-15)9-14-5-4-6-17-18(14)23-11-22-17/h4-6,15H,7-11H2,1-3H3
• InChIKey: VWEXKCIUEYHZNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-4-ylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-(2H-1,3-benzodioxol-4-ylmethyl)-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: (1,3-benzodioxol-4-ylmethyl)cyclopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.78401226
• LogD (pH = 7.4): 2.274094
• Log P: 2.4867053
• 摩尔折射率: 100.836 cm^3
• 极化性: 34.47645 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 2.22
• LOG S: -2.37
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5