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

• ChemBase编号: 635844
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCCc1nc(c(s1)C)C
• Canonical SMILES: Cc1sc(nc1C)CCCn1ccnc1c1cc2n(n1)CCNC2
• InChI: InChI=1S/C17H22N6S/c1-12-13(2)24-16(20-12)4-3-7-22-8-6-19-17(22)15-10-14-11-18-5-9-23(14)21-15/h6,8,10,18H,3-5,7,9,11H2,1-2H3
• InChIKey: PNCGSWCKMIDUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-2-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)propyl]-1,3-thiazole
• IUPAC传统名: 4,5-dimethyl-2-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)propyl]-1,3-thiazole
• 别名: 2-{1-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-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): -0.40794232
• LogD (pH = 7.4): 1.4146771
• Log P: 1.9830948
• 摩尔折射率: 116.9492 cm^3
• 极化性: 36.71894 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: 0.72
• LOG S: -1.3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5