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

• ChemBase编号: 439886
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(nn(c1)CC=C)C)CNC(CCc1ccc(cc1)OC)C
• Canonical SMILES: C=CCn1nc(c(c1)CNC(CCc1ccc(cc1)OC)C)C
• InChI: InChI=1S/C19H27N3O/c1-5-12-22-14-18(16(3)21-22)13-20-15(2)6-7-17-8-10-19(23-4)11-9-17/h5,8-11,14-15,20H,1,6-7,12-13H2,2-4H3
• InChIKey: QRXRXFFFZNPGEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36912444
• LogD (pH = 7.4): 1.482358
• Log P: 3.5386815
• 摩尔折射率: 106.8142 cm^3
• 极化性: 36.96708 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.31
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 9