{[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}[2-(4-methyl-1H-imidazol-2-yl)ethyl]amine

• ChemBase编号: 758950
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: n1n(cc(c1c1cc2c(OCO2)cc1)CNCCc1nc(c[nH]1)C)c1ccccc1
• Canonical SMILES: Cc1c[nH]c(n1)CCNCc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C23H23N5O2/c1-16-12-25-22(26-16)9-10-24-13-18-14-28(19-5-3-2-4-6-19)27-23(18)17-7-8-20-21(11-17)30-15-29-20/h2-8,11-12,14,24H,9-10,13,15H2,1H3,(H,25,26)
• InChIKey: DZLHBVHHGVJRKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}[2-(4-methyl-1H-imidazol-2-yl)ethyl]amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl}[2-(4-methyl-1H-imidazol-2-yl)ethyl]amine
• 别名: N-{[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-(4-methyl-1H-imidazol-2-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.023364
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8321051
• LogD (pH = 7.4): 1.3127242
• Log P: 3.3212748
• 摩尔折射率: 114.3841 cm^3
• 极化性: 45.983307 Å^3
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.92
• LOG S: -5.07
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 7