methyl({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})[1-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 346664
• 分子式: C25H26N4O
• 平均质量: 398.50014
• 单一同位素质量: 398.21066147
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(C(c1ncccc1)C)C
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)Oc1ccccc1)CN(C(c1ccccn1)C)C
• InChI: InChI=1S/C25H26N4O/c1-19(24-11-7-8-16-26-24)28(2)17-21-18-29(3)27-25(21)20-12-14-23(15-13-20)30-22-9-5-4-6-10-22/h4-16,18-19H,17H2,1-3H3
• InChIKey: ZQKRPJYHBQMKJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: methyl({[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl})[1-(pyridin-2-yl)ethyl]amine
• 别名: N-methyl-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0976052
• LogD (pH = 7.4): 4.7101903
• Log P: 5.0329022
• 摩尔折射率: 130.9365 cm^3
• 极化性: 47.837963 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.25
• LOG S: -3.43
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7