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

• ChemBase编号: 827753
• 分子式: C16H20N6S2
• 平均质量: 360.5002
• 单一同位素质量: 360.11908667
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2nc(sc2)CSC)ccn1
• Canonical SMILES: CSCc1scc(n1)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H20N6S2/c1-23-11-15-19-12(10-24-15)9-21-6-4-18-16(21)14-7-13-8-17-3-2-5-22(13)20-14/h4,6-7,10,17H,2-3,5,8-9,11H2,1H3
• InChIKey: URCWEVQMZKHRIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(methylsulfanyl)methyl]-4-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1,3-thiazole
• IUPAC传统名: 2-[(methylsulfanyl)methyl]-4-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]-1,3-thiazole
• 别名: 2-[1-({2-[(methylthio)methyl]-1,3-thiazol-4-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5932502
• LogD (pH = 7.4): 0.03594031
• Log P: 1.4850944
• 摩尔折射率: 119.7841 cm^3
• 极化性: 38.183243 Å^3
• 极化表面积: 60.56 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: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.21
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5