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

• ChemBase编号: 635757
• 分子式: C23H26N6O
• 平均质量: 402.49214
• 单一同位素质量: 402.21680948
• SMILES: n1(c(c(cn1)C(NCc1cc(Cn2ncnc2)c(cc1)OC)C)C)c1ccccc1
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C23H26N6O/c1-17(22-13-26-29(18(22)2)21-7-5-4-6-8-21)25-12-19-9-10-23(30-3)20(11-19)14-28-16-24-15-27-28/h4-11,13,15-17,25H,12,14H2,1-3H3
• InChIKey: PBOAHENZCSLJNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.12
• 极化表面积: 69.79 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43477306
• LogD (pH = 7.4): 2.0955584
• Log P: 3.2661648
• 摩尔折射率: 131.0021 cm^3
• 极化性: 45.61271 Å^3
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 8