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

• ChemBase编号: 393840
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H22N6O2S/c1-24-10-13-18-15(23-20-13)9-17-14(22)4-3-11-7-12-8-16-5-2-6-21(12)19-11/h7,16H,2-6,8-10H2,1H3,(H,17,22)
• InChIKey: ZJPVZKFWNLDKNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.531598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1173785
• LogD (pH = 7.4): -1.4444011
• Log P: -0.16886449
• 摩尔折射率: 104.8473 cm^3
• 极化性: 35.300278 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.12
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 7