3-[(methylsulfanyl)methyl]-5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 419166
• 分子式: C15H19N7OS
• 平均质量: 345.42266
• 单一同位素质量: 345.13717926
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2nc(no2)CSC)ccn1
• Canonical SMILES: CSCc1noc(n1)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H19N7OS/c1-24-10-13-18-14(23-20-13)9-21-6-4-17-15(21)12-7-11-8-16-3-2-5-22(11)19-12/h4,6-7,16H,2-3,5,8-10H2,1H3
• InChIKey: COHAMCZYEQYJLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(methylsulfanyl)methyl]-5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-[(methylsulfanyl)methyl]-5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]-1,2,4-oxadiazole
• 别名: 2-[1-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.233799
• LogD (pH = 7.4): -0.54121614
• Log P: 0.9096138
• 摩尔折射率: 115.2247 cm^3
• 极化性: 35.543022 Å^3
• 极化表面积: 86.59 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: 1
• Log P: -0.88
• LOG S: -1.27
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 5