{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine

• ChemBase编号: 395825
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C26H29N5O2/c1-18-23(19(2)28-27-18)11-12-30(3)15-22-16-31(14-20-7-5-4-6-8-20)29-26(22)21-9-10-24-25(13-21)33-17-32-24/h4-10,13,16H,11-12,14-15,17H2,1-3H3,(H,27,28)
• InChIKey: NFGHVIDBVXFBBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• 别名: N-{[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 16.27858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1247637
• LogD (pH = 7.4): 2.6725118
• Log P: 4.371535
• 摩尔折射率: 141.444 cm^3
• 极化性: 50.653446 Å^3
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.96
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 8