5-(1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-imidazole

• ChemBase编号: 713511
• 分子式: C22H24N6S
• 平均质量: 404.53116
• 单一同位素质量: 404.1783158
• SMILES: c1(c2c(ncn2CCc2n3c(=NCCC3)sc2)c2ccccc2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)c1n(CCc2csc3=NCCCn23)cnc1c1ccccc1)C
• InChI: InChI=1S/C22H24N6S/c1-16-19(13-26(2)25-16)21-20(17-7-4-3-5-8-17)24-15-27(21)12-9-18-14-29-22-23-10-6-11-28(18)22/h3-5,7-8,13-15H,6,9-12H2,1-2H3
• InChIKey: QELYFJSFNQVNOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-imidazole
• IUPAC传统名: 5-(1,3-dimethylpyrazol-4-yl)-4-phenyl-1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)imidazole
• 别名: 3-{2-[5-(1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.92808396
• LogD (pH = 7.4): 2.3045573
• Log P: 2.4216082
• 摩尔折射率: 131.2256 cm^3
• 极化性: 47.324642 Å^3
• 极化表面积: 51.24 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.72
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5