1-(2H-1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)-5-(1H-pyrazol-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 530351
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(nc(nn1Cc1cc2c(OCO2)cc1)C1COCC1)c1n[nH]cc1
• Canonical SMILES: C1OCC(C1)c1nn(c(n1)c1n[nH]cc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N5O3/c1-2-14-15(25-10-24-14)7-11(1)8-22-17(13-3-5-18-20-13)19-16(21-22)12-4-6-23-9-12/h1-3,5,7,12H,4,6,8-10H2,(H,18,20)
• InChIKey: YCSAHCBYEJUWJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)-5-(1H-pyrazol-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)-5-(1H-pyrazol-3-yl)-1,2,4-triazole
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-5-(1H-pyrazol-3-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 12.738485
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3736334
• LogD (pH = 7.4): 2.373642
• Log P: 2.373644
• 摩尔折射率: 111.5521 cm^3
• 极化性: 34.44809 Å^3
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.65
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 4