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

• ChemBase编号: 547792
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c(nn(c1)CC=C)C)CN[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: C=CCn1nc(c(c1)CN[C@@H](c1cccc(c1)OC)C)C
• InChI: InChI=1S/C17H23N3O/c1-5-9-20-12-16(14(3)19-20)11-18-13(2)15-7-6-8-17(10-15)21-4/h5-8,10,12-13,18H,1,9,11H2,2-4H3/t13-/m1/s1
• InChIKey: VUPMARCYJLNIHW-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.1262113E-4
• LogD (pH = 7.4): 1.6723944
• Log P: 2.8054516
• 摩尔折射率: 97.4582 cm^3
• 极化性: 33.351894 Å^3
• 极化表面积: 39.08 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -1.99
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7