{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 778177
• 分子式: C25H29N5O
• 平均质量: 415.53066
• 单一同位素质量: 415.23721057
• SMILES: n1(c(c(cn1)C(NCc1c(n2nccc2)cc(cc1C)C)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1c(C)cc(cc1n1cccn1)C)C
• InChI: InChI=1S/C25H29N5O/c1-17-13-18(2)23(25(14-17)29-12-6-11-27-29)15-26-19(3)24-16-28-30(20(24)4)21-7-9-22(31-5)10-8-21/h6-14,16,19,26H,15H2,1-5H3
• InChIKey: MSFYXZOHMFXTJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: {[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9474828
• LogD (pH = 7.4): 3.5098903
• Log P: 4.9130125
• 摩尔折射率: 126.7561 cm^3
• 极化性: 48.975803 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.96
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6