6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridine

• ChemBase编号: 617205
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: n12c(nc(n1)C)ccc(c2)CC1Cc2c(OC1)cccc2
• Canonical SMILES: Cc1nn2c(n1)ccc(c2)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H17N3O/c1-12-18-17-7-6-13(10-20(17)19-12)8-14-9-15-4-2-3-5-16(15)21-11-14/h2-7,10,14H,8-9,11H2,1H3
• InChIKey: OMFYSPNKCYRMER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridine
• IUPAC传统名: 6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyridine
• 别名: 6-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-methyl[1,2,4]triazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0067625
• LogD (pH = 7.4): 4.008106
• Log P: 4.0081234
• 摩尔折射率: 92.9175 cm^3
• 极化性: 30.90642 Å^3
• 极化表面积: 39.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.23
• 极化表面积: 39.42 Å^2
• 可自由旋转的化学键: 2