3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole

• ChemBase编号: 663658
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nc(nn1c1cc2c(OCCO2)cc1)C1CC1)C(n1nccc1)CC
• Canonical SMILES: CCC(c1nc(nn1c1ccc2c(c1)OCCO2)C1CC1)n1cccn1
• InChI: InChI=1S/C19H21N5O2/c1-2-15(23-9-3-8-20-23)19-21-18(13-4-5-13)22-24(19)14-6-7-16-17(12-14)26-11-10-25-16/h3,6-9,12-13,15H,2,4-5,10-11H2,1H3
• InChIKey: XBXOYEBLSDGQQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(pyrazol-1-yl)propyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2387552
• LogD (pH = 7.4): 3.238892
• Log P: 3.2388937
• 摩尔折射率: 108.4357 cm^3
• 极化性: 37.394325 Å^3
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.41
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 5