{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 336178
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN(Cc1n[nH]c(c1)C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C21H23N5O/c1-14-8-19(24-23-14)13-26(2)12-18-11-22-25-21(18)17-5-4-16-10-20(27-3)7-6-15(16)9-17/h4-11H,12-13H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: NUYXGDPTGUKAJW-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)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• 别名: 1-[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.171452
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8410791
• LogD (pH = 7.4): 3.2346694
• Log P: 3.393398
• 摩尔折射率: 108.8932 cm^3
• 极化性: 43.392365 Å^3
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -3.47
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 5