{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine

• ChemBase编号: 341890
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CNC(c1ncn[nH]1)C)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CNC(c1ncn[nH]1)C)c1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-15(21-23-14-24-25-21)22-12-17-13-27(18-8-4-3-5-9-18)26-20(17)16-7-6-10-19(11-16)28-2/h3-11,13-15,22H,12H2,1-2H3,(H,23,24,25)
• InChIKey: DTDGHDXYEAYSGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine
• IUPAC传统名: {[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}[1-(2H-1,2,4-triazol-3-yl)ethyl]amine
• 别名: N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-1-(1H-1,2,4-triazol-5-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 8.256392
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9886783
• LogD (pH = 7.4): 3.2791378
• Log P: 3.243707
• 摩尔折射率: 110.1901 cm^3
• 极化性: 43.473648 Å^3
• 极化表面积: 80.65 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: 2
• Log P: 2.4
• LOG S: -3.98
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 6