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

• ChemBase编号: 321726
• 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(Cc2sc(nc2C)CCC)ccn1
• Canonical SMILES: CCCc1nc(c(s1)Cn1ccnc1c1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C17H22N6S/c1-3-4-16-20-12(2)15(24-16)11-22-7-6-19-17(22)14-9-13-10-18-5-8-23(13)21-14/h6-7,9,18H,3-5,8,10-11H2,1-2H3
• InChIKey: LDPYXYXURSKWKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-propyl-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1,3-thiazole
• IUPAC传统名: 4-methyl-2-propyl-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]-1,3-thiazole
• 别名: 2-{1-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-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): -0.2388126
• LogD (pH = 7.4): 1.5708314
• Log P: 2.1390023
• 摩尔折射率: 116.5642 cm^3
• 极化性: 36.797485 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: 0.57
• LOG S: -1.18
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5