(2H-1,3-benzodioxol-5-ylmethyl)({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 538799
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(c(c[nH]n1)CNCc1cc2c(OCO2)cc1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)c1n[nH]cc1CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N3O2/c1-13-3-5-16(7-14(13)2)20-17(11-22-23-20)10-21-9-15-4-6-18-19(8-15)25-12-24-18/h3-8,11,21H,9-10,12H2,1-2H3,(H,22,23)
• InChIKey: MUHCYJOKPSUXSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5103655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3079916
• LogD (pH = 7.4): 2.8985236
• Log P: 4.243404
• 摩尔折射率: 98.2195 cm^3
• 极化性: 38.897438 Å^3
• 极化表面积: 59.17 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: 2
• Log P: 3.08
• LOG S: -3.1
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 5