[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 493066
• 分子式: C25H29N5O
• 平均质量: 415.53066
• 单一同位素质量: 415.23721057
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CNCc1c(n(nc1C)CC)C)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CNCc1c(C)nn(c1C)CC)c1ccccc1
• InChI: InChI=1S/C25H29N5O/c1-5-29-19(3)24(18(2)27-29)16-26-15-21-17-30(22-11-7-6-8-12-22)28-25(21)20-10-9-13-23(14-20)31-4/h6-14,17,26H,5,15-16H2,1-4H3
• InChIKey: QQSSOFWHWZNNSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5285834
• LogD (pH = 7.4): 3.202745
• Log P: 4.33289
• 摩尔折射率: 136.9009 cm^3
• 极化性: 49.676018 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.59
• LOG S: -6.05
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6