1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase编号: 862978
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCc1nc2c(s1)CCC2
• Canonical SMILES: C1CCn2c(CN1)cc(n2)c1nccn1CCc1sc2c(n1)CCC2
• InChI: InChI=1S/C18H22N6S/c1-3-14-16(4-1)25-17(21-14)5-9-23-10-7-20-18(23)15-11-13-12-19-6-2-8-24(13)22-15/h7,10-11,19H,1-6,8-9,12H2
• InChIKey: RCFNQNJXLHKSOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1006348
• LogD (pH = 7.4): 0.5417856
• Log P: 1.9912033
• 摩尔折射率: 119.8073 cm^3
• 极化性: 37.833504 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.71
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4