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

• ChemBase编号: 430699
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN(Cc1nonc1C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN(Cc1nonc1C)C
• InChI: InChI=1S/C20H21N5O2/c1-13-19(24-27-23-13)12-25(2)11-17-10-21-22-20(17)16-5-4-15-9-18(26-3)7-6-14(15)8-16/h4-10H,11-12H2,1-3H3,(H,21,22)
• InChIKey: FLDNZEOTCPKTKT-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)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: 1-[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 2.98
• LOG S: -2.49

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.460044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5045123
• LogD (pH = 7.4): 2.549776
• Log P: 2.6098683
• 摩尔折射率: 105.0182 cm^3
• 极化性: 41.63733 Å^3
• 极化表面积: 80.07 Å^2