3-{[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methoxy}pyridine

• ChemBase编号: 825568
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1(nc(nc1COc1cnccc1)C1CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: c1ccc(cn1)OCc1nc(nn1c1ccc2c(c1)OCCO2)C1CC1
• InChI: InChI=1S/C19H18N4O3/c1-2-15(11-20-7-1)26-12-18-21-19(13-3-4-13)22-23(18)14-5-6-16-17(10-14)25-9-8-24-16/h1-2,5-7,10-11,13H,3-4,8-9,12H2
• InChIKey: PDJNNLXPGVQIMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methoxy}pyridine
• IUPAC传统名: 3-{[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methoxy}pyridine
• 别名: 3-{[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methoxy}pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3817904
• LogD (pH = 7.4): 2.4476862
• Log P: 2.4486108
• 摩尔折射率: 94.8207 cm^3
• 极化性: 36.764824 Å^3
• 极化表面积: 71.29 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: 6
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.38
• 极化表面积: 71.29 Å^2
• 可自由旋转的化学键: 5