{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}({1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl})amine

• ChemBase编号: 519302
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(noc1C(NCc1c(nn(c1)CC=C)C)C)c1c(C)cccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNC(c1onc(n1)c1ccccc1C)C)C
• InChI: InChI=1S/C19H23N5O/c1-5-10-24-12-16(14(3)22-24)11-20-15(4)19-21-18(23-25-19)17-9-7-6-8-13(17)2/h5-9,12,15,20H,1,10-11H2,2-4H3
• InChIKey: QPUWARPDPQQCCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}({1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}({1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8156457
• LogD (pH = 7.4): 3.8112993
• Log P: 3.863833
• 摩尔折射率: 121.4655 cm^3
• 极化性: 37.97327 Å^3
• 极化表面积: 68.77 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.13
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 7