N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-methyloxolan-3-amine

• ChemBase编号: 367302
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(C1CCOC1)C
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN(C1COCC1)C)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-24(20-11-12-27-16-20)14-18-15-25(19-8-4-3-5-9-19)23-22(18)17-7-6-10-21(13-17)26-2/h3-10,13,15,20H,11-12,14,16H2,1-2H3
• InChIKey: FNJORJHFSIEINO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-methyloxolan-3-amine
• IUPAC传统名: N-{[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}-N-methyloxolan-3-amine
• 别名: N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-3-furanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9579959
• LogD (pH = 7.4): 2.7192683
• Log P: 3.777092
• 摩尔折射率: 107.7999 cm^3
• 极化性: 43.4728 Å^3
• 极化表面积: 39.52 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: 5
• 质子供体: 0
• Log P: 3.88
• LOG S: -2.98
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5