{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]phenyl}methanamine

• ChemBase编号: 843773
• 分子式: C18H19N3
• 平均质量: 277.36356
• 单一同位素质量: 277.15789762
• SMILES: n1(nc(cc1C)C)c1cc(c2ccc(cc2)CN)ccc1
• Canonical SMILES: NCc1ccc(cc1)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C18H19N3/c1-13-10-14(2)21(20-13)18-5-3-4-17(11-18)16-8-6-15(12-19)7-9-16/h3-11H,12,19H2,1-2H3
• InChIKey: XRGQENWUCCDYMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]phenyl}methanamine
• IUPAC传统名: {4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]phenyl}methanamine
• 别名: 1-[3'-(3,5-dimethyl-1H-pyrazol-1-yl)-4-biphenylyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.17519042
• LogD (pH = 7.4): 1.1267993
• Log P: 3.1629896
• 摩尔折射率: 87.7705 cm^3
• 极化性: 35.40772 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.57
• LOG S: -3.27
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 3