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

• ChemBase编号: 828348
• 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(NCc1cc(n2nc(cc2C)C)ccc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C25H29N5O/c1-17-13-18(2)29(28-17)23-8-6-7-21(14-23)15-26-19(3)25-16-27-30(20(25)4)22-9-11-24(31-5)12-10-22/h6-14,16,19,26H,15H2,1-5H3
• InChIKey: JURMFKDBEIHQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: {[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-[3-(3,5-dimethyl-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): 1.2635822
• LogD (pH = 7.4): 2.8399627
• Log P: 4.2171016
• 摩尔折射率: 126.4149 cm^3
• 极化性: 48.97062 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: 4.09
• LOG S: -6.63
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6