5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyridine

• ChemBase编号: 512075
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n12c(nnc1CCN(c1ncc(c3nc(no3)C)cc1)CC2)C1OCCC1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C18H21N7O2/c1-12-20-18(27-23-12)13-4-5-15(19-11-13)24-7-6-16-21-22-17(25(16)9-8-24)14-3-2-10-26-14/h4-5,11,14H,2-3,6-10H2,1H3
• InChIKey: XBHCBIBNGYHGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyridine
• IUPAC传统名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyridine
• 别名: 7-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-3-(tetrahydrofuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.306317
• LogD (pH = 7.4): 1.3865424
• Log P: 1.3876718
• 摩尔折射率: 111.9034 cm^3
• 极化性: 37.110332 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.07
• LOG S: -3.25
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3