1-[2-(cyclohexylsulfanyl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase编号: 437516
• 分子式: C18H27N5S
• 平均质量: 345.50548
• 单一同位素质量: 345.19871689
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCSC1CCCCC1
• Canonical SMILES: C1CCC(CC1)SCCn1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H27N5S/c1-2-5-16(6-3-1)24-12-11-22-10-8-20-18(22)17-13-15-14-19-7-4-9-23(15)21-17/h8,10,13,16,19H,1-7,9,11-12,14H2
• InChIKey: QKILWWPPKXNDHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohexylsulfanyl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[2-(cyclohexylsulfanyl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[2-(cyclohexylthio)ethyl]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41843447
• LogD (pH = 7.4): 1.2184597
• Log P: 2.667801
• 摩尔折射率: 121.8029 cm^3
• 极化性: 39.29764 Å^3
• 极化表面积: 47.67 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: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.16
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5