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

• ChemBase编号: 622091
• 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(CC1CCOCC1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN(CC1CCOCC1)C
• InChI: InChI=1S/C22H27N3O2/c1-25(14-16-7-9-27-10-8-16)15-20-13-23-24-22(20)19-4-3-18-12-21(26-2)6-5-17(18)11-19/h3-6,11-13,16H,7-10,14-15H2,1-2H3,(H,23,24)
• InChIKey: JIHTWIHIIMUXQC-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-4-ylmethyl)amine
• IUPAC传统名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)(oxan-4-ylmethyl)amine
• 别名: 1-[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.460178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08786954
• LogD (pH = 7.4): 1.2549418
• Log P: 3.5054946
• 摩尔折射率: 109.2592 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: 3.22
• LOG S: -3.19
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5