({5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-methoxyphenyl}methyl)(methyl)amine

• ChemBase编号: 679318
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: n1(nc(cc1C)C)c1cc(c2cc(c(cc2)OC)CNC)ccc1
• Canonical SMILES: CNCc1cc(ccc1OC)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C20H23N3O/c1-14-10-15(2)23(22-14)19-7-5-6-16(12-19)17-8-9-20(24-4)18(11-17)13-21-3/h5-12,21H,13H2,1-4H3
• InChIKey: DWWDGUORAXXKEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-methoxyphenyl}methyl)(methyl)amine
• IUPAC传统名: ({5-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-2-methoxyphenyl}methyl)(methyl)amine
• 别名: 1-[3'-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxybiphenyl-3-yl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35032374
• LogD (pH = 7.4): 1.7351252
• Log P: 3.4378986
• 摩尔折射率: 99.0083 cm^3
• 极化性: 39.704018 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -3.88
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5