{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}[(4-methylphenyl)(pyridin-4-yl)methyl]amine

• ChemBase编号: 397319
• 分子式: C28H26N4O
• 平均质量: 434.53224
• 单一同位素质量: 434.21066147
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CNC(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CNC(c1ccc(cc1)C)c1ccncc1
• InChI: InChI=1S/C28H26N4O/c1-19-3-5-20(6-4-19)27(21-11-13-29-14-12-21)30-17-25-18-31-32-28(25)24-8-7-23-16-26(33-2)10-9-22(23)15-24/h3-16,18,27,30H,17H2,1-2H3,(H,31,32)
• InChIKey: MBXJDWNCMLQIGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}[(4-methylphenyl)(pyridin-4-yl)methyl]amine
• IUPAC传统名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}[(4-methylphenyl)(pyridin-4-yl)methyl]amine
• 别名: N-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-1-(4-methylphenyl)-1-(4-pyridinyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.461979
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.937337
• LogD (pH = 7.4): 4.6693287
• Log P: 5.505122
• 摩尔折射率: 132.4507 cm^3
• 极化性: 53.52963 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.01
• LOG S: -4.74
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6