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

• ChemBase编号: 425005
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1c[nH]nc1c1ccc2c(c1)ccc(c2)OC)C
• InChI: InChI=1S/C23H27N5O/c1-4-5-20-12-21(26-25-20)15-28(2)14-19-13-24-27-23(19)18-7-6-17-11-22(29-3)9-8-16(17)10-18/h6-13H,4-5,14-15H2,1-3H3,(H,24,27)(H,25,26)
• InChIKey: FSBMOEQGZCCUIO-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-propyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• 别名: 1-[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.130819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.819023
• LogD (pH = 7.4): 4.205186
• Log P: 4.3604894
• 摩尔折射率: 118.0182 cm^3
• 极化性: 47.08544 Å^3
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.16
• LOG S: -4.22
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 5