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

• ChemBase编号: 351409
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c(c[nH]n1)CNCC1(COC1)C)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CNCC1(C)COC1
• InChI: InChI=1S/C20H23N3O2/c1-20(12-25-13-20)11-21-9-17-10-22-23-19(17)16-4-3-15-8-18(24-2)6-5-14(15)7-16/h3-8,10,21H,9,11-13H2,1-2H3,(H,22,23)
• InChIKey: GSBHXVDDWROJBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.462278
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2525353
• LogD (pH = 7.4): 0.8280513
• Log P: 2.923125
• 摩尔折射率: 98.8526 cm^3
• 极化性: 40.713886 Å^3
• 极化表面积: 59.17 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: 2.15
• LOG S: -3.12
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 5