3-cyclopropyl-5-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]-1-(3-fluorophenyl)-1H-1,2,4-triazole

• ChemBase编号: 679708
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(c2n(nc(c2)C)CCOCC)nc(nn1c1cc(F)ccc1)C1CC1
• Canonical SMILES: CCOCCn1nc(cc1c1nc(nn1c1cccc(c1)F)C1CC1)C
• InChI: InChI=1S/C19H22FN5O/c1-3-26-10-9-24-17(11-13(2)22-24)19-21-18(14-7-8-14)23-25(19)16-6-4-5-15(20)12-16/h4-6,11-12,14H,3,7-10H2,1-2H3
• InChIKey: XQGSWVRKPMTDPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]-1-(3-fluorophenyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-1-(3-fluorophenyl)-1,2,4-triazole
• 别名: 3-cyclopropyl-5-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]-1-(3-fluorophenyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3998475
• LogD (pH = 7.4): 3.4000406
• Log P: 3.400043
• 摩尔折射率: 120.0999 cm^3
• 极化性: 37.715076 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.18
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7