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

• ChemBase编号: 378471
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1(ncc(c1)CCNCc1c(n[nH]c1)c1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1ncc(c1)CCNCc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21N5O2/c1-2-4-19(5-3-1)27-14-16(11-25-27)8-9-23-12-18-13-24-26-22(18)17-6-7-20-21(10-17)29-15-28-20/h1-7,10-11,13-14,23H,8-9,12,15H2,(H,24,26)
• InChIKey: VVSNRVHKHJRYNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.479742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4122259
• LogD (pH = 7.4): 1.4751766
• Log P: 3.5910406
• 摩尔折射率: 111.2538 cm^3
• 极化性: 44.208904 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: 2.9
• LOG S: -4.3
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 7