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

• ChemBase编号: 627695
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: n1(nc(cc1C)C)c1cc(CN(Cc2ncccc2)C)ccc1
• Canonical SMILES: CN(Cc1ccccn1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C19H22N4/c1-15-11-16(2)23(21-15)19-9-6-7-17(12-19)13-22(3)14-18-8-4-5-10-20-18/h4-12H,13-14H2,1-3H3
• InChIKey: GVKUMAGXFCLRCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-methyl-N-(pyridin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.94434375
• LogD (pH = 7.4): 2.5751748
• Log P: 2.919665
• 摩尔折射率: 94.6371 cm^3
• 极化性: 36.72458 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.84
• LOG S: -1.55
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5