5-chloro-4-methyl-2-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]-1,3-thiazole

• ChemBase编号: 401484
• 分子式: C15H17ClN6S
• 平均质量: 348.85368
• 单一同位素质量: 348.09239325
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCc1sc(c(n1)C)Cl
• Canonical SMILES: Cc1nc(sc1Cl)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H17ClN6S/c1-10-14(16)23-13(19-10)2-5-21-6-4-18-15(21)12-8-11-9-17-3-7-22(11)20-12/h4,6,8,17H,2-3,5,7,9H2,1H3
• InChIKey: YKECXOYJKKPQKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-methyl-2-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]-1,3-thiazole
• IUPAC传统名: 5-chloro-4-methyl-2-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]-1,3-thiazole
• 别名: 2-{1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5630238
• LogD (pH = 7.4): 1.2503198
• Log P: 1.8186134
• 摩尔折射率: 111.1026 cm^3
• 极化性: 35.08572 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: 0.64
• LOG S: -1.28
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4