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

• ChemBase编号: 766262
• 分子式: C21H21N3OS
• 平均质量: 363.47594
• 单一同位素质量: 363.14053331
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN(Cc1cscc1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN(Cc1cscc1)C
• InChI: InChI=1S/C21H21N3OS/c1-24(12-15-7-8-26-14-15)13-19-11-22-23-21(19)18-4-3-17-10-20(25-2)6-5-16(17)9-18/h3-11,14H,12-13H2,1-2H3,(H,22,23)
• InChIKey: GBVYRULRZREDQQ-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)(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)(thiophen-3-ylmethyl)amine
• 别名: 1-[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]-N-methyl-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.460054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9045038
• LogD (pH = 7.4): 3.6778862
• Log P: 4.588623
• 摩尔折射率: 107.6841 cm^3
• 极化性: 43.473377 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 4.38
• LOG S: -3.4
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5