(2H-1,3-benzodioxol-5-ylmethyl)[(1,3-dimethyl-1H-pyrazol-5-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 601728
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(n(nc(c1)C)C)CN(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1cc(n(n1)C)CN(Cc1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C20H22N4O2/c1-15-8-18(23(2)22-15)13-24(12-17-4-3-7-21-10-17)11-16-5-6-19-20(9-16)26-14-25-19/h3-10H,11-14H2,1-2H3
• InChIKey: MDIMEEYZIRBQNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1771935
• LogD (pH = 7.4): 2.193
• Log P: 2.2483811
• 摩尔折射率: 110.8083 cm^3
• 极化性: 38.452026 Å^3
• 极化表面积: 52.41 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: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -1.04
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6