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

• ChemBase编号: 587194
• 分子式: C16H23N5OS2
• 平均质量: 365.51672
• 单一同位素质量: 365.13440238
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)CCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C16H23N5OS2/c1-23-11-16-19-13(10-24-16)8-18-15(22)4-3-12-7-14-9-17-5-2-6-21(14)20-12/h7,10,17H,2-6,8-9,11H2,1H3,(H,18,22)
• InChIKey: OYODAPFQNOGJLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-({2-[(methylthio)methyl]-1,3-thiazol-4-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: 14.918272
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5536518
• LogD (pH = 7.4): -0.9321766
• Log P: 0.34223413
• 摩尔折射率: 109.4067 cm^3
• 极化性: 37.9299 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: -0.13
• LOG S: -3.06
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7