{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 460715
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1c[nH]nc1c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H23N5O/c1-4-9-24-13-17(14(2)23-24)11-20-10-16-12-21-22-19(16)15-5-7-18(25-3)8-6-15/h4-8,12-13,20H,1,9-11H2,2-3H3,(H,21,22)
• InChIKey: UPGASJMDPZXCEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.529711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.056174915
• LogD (pH = 7.4): 1.6269047
• Log P: 2.7261362
• 摩尔折射率: 111.491 cm^3
• 极化性: 39.27313 Å^3
• 极化表面积: 67.76 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: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.11
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 8