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

• ChemBase编号: 483638
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN(CCc1cn(nc1)C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C22H25N5O/c1-26(9-8-16-12-24-27(2)14-16)15-20-13-23-25-22(20)19-5-4-18-11-21(28-3)7-6-17(18)10-19/h4-7,10-14H,8-9,15H2,1-3H3,(H,23,25)
• InChIKey: RKMSXPLIFMWUDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.460173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2791359
• LogD (pH = 7.4): 1.8261476
• Log P: 3.524702
• 摩尔折射率: 124.2367 cm^3
• 极化性: 45.158127 Å^3
• 极化表面积: 58.97 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: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.86
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6