4-[1-(2,3-dihydro-1H-inden-2-yl)-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase编号: 334963
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(nc(nc1COCC1OCCC1)c1ccncc1)C1Cc2c(C1)cccc2
• Canonical SMILES: C1COC(C1)COCc1nc(nn1C1Cc2c(C1)cccc2)c1ccncc1
• InChI: InChI=1S/C22H24N4O2/c1-2-5-18-13-19(12-17(18)4-1)26-21(15-27-14-20-6-3-11-28-20)24-22(25-26)16-7-9-23-10-8-16/h1-2,4-5,7-10,19-20H,3,6,11-15H2
• InChIKey: HPDQMLJWNXFWCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1H-inden-2-yl)-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC传统名: 4-[1-(2,3-dihydro-1H-inden-2-yl)-5-[(oxolan-2-ylmethoxy)methyl]-1,2,4-triazol-3-yl]pyridine
• 别名: 4-{1-(2,3-dihydro-1H-inden-2-yl)-5-[(tetrahydrofuran-2-ylmethoxy)methyl]-1H-1,2,4-triazol-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1814973
• LogD (pH = 7.4): 3.182604
• Log P: 3.1826184
• 摩尔折射率: 128.8859 cm^3
• 极化性: 41.486607 Å^3
• 极化表面积: 62.06 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: 2.9
• LOG S: -4.42
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 6