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

• ChemBase编号: 544587
• 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)CNCc1ccc(OC(CC)C)cc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1ccc(cc1)OC(CC)C)C
• InChI: InChI=1S/C19H27N3O/c1-5-11-22-14-18(16(4)21-22)13-20-12-17-7-9-19(10-8-17)23-15(3)6-2/h5,7-10,14-15,20H,1,6,11-13H2,2-4H3
• InChIKey: HJYQZCBRUGZQBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8893447
• LogD (pH = 7.4): 2.5668955
• Log P: 3.684782
• 摩尔折射率: 106.7308 cm^3
• 极化性: 37.042736 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: 3.06
• LOG S: -3.09
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 9