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

• ChemBase编号: 787957
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN(CC1OCCCC1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN(CC1CCCCO1)C
• InChI: InChI=1S/C22H27N3O2/c1-25(15-21-5-3-4-10-27-21)14-19-13-23-24-22(19)18-7-6-17-12-20(26-2)9-8-16(17)11-18/h6-9,11-13,21H,3-5,10,14-15H2,1-2H3,(H,23,24)
• InChIKey: FNTULCLZDSPHHC-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)(oxan-2-ylmethyl)amine
• IUPAC传统名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• 别名: 1-[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.460156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0451697
• LogD (pH = 7.4): 2.7905817
• Log P: 3.9468656
• 摩尔折射率: 108.8214 cm^3
• 极化性: 44.407593 Å^3
• 极化表面积: 50.38 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: 1
• Log P: 4.08
• LOG S: -2.97
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5