[1-(4-methoxyphenyl)ethyl](methyl)[(3-methyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase编号: 340006
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: c1([nH]nc(c1)C)CN(C(c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)C(N(Cc1[nH]nc(c1)C)C)C
• InChI: InChI=1S/C15H21N3O/c1-11-9-14(17-16-11)10-18(3)12(2)13-5-7-15(19-4)8-6-13/h5-9,12H,10H2,1-4H3,(H,16,17)
• InChIKey: BSAIWUZRUAUQOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-methoxyphenyl)ethyl](methyl)[(3-methyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC传统名: [1-(4-methoxyphenyl)ethyl](methyl)[(5-methyl-2H-pyrazol-3-yl)methyl]amine
• 别名: 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]ethanamine

理论计算性质

JChem

• 摩尔折射率: 78.2517 cm^3
• 极化性: 29.90175 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.608956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10588257
• LogD (pH = 7.4): 1.8009951
• Log P: 2.2535748

Provided by Chembridge

• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.08