(2H-1,3-benzodioxol-4-ylmethyl)[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]methylamine

• ChemBase编号: 478651
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1n(c(cc1C)C)CCCN(Cc1c2OCOc2ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1OCO2)CCCn1nc(cc1C)C
• InChI: InChI=1S/C17H23N3O2/c1-13-10-14(2)20(18-13)9-5-8-19(3)11-15-6-4-7-16-17(15)22-12-21-16/h4,6-7,10H,5,8-9,11-12H2,1-3H3
• InChIKey: LCRAPCXATGGELN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5576328
• LogD (pH = 7.4): 1.2173858
• Log P: 2.1583483
• 摩尔折射率: 97.9666 cm^3
• 极化性: 33.366898 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 2.72
• LOG S: -2.71
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6