2-phenyl-4-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1,3-thiazole

• ChemBase编号: 819413
• 分子式: C20H20N6S
• 平均质量: 376.478
• 单一同位素质量: 376.14701567
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2nc(sc2)c2ccccc2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N6S/c1-2-5-15(6-3-1)20-23-16(14-27-20)13-25-10-8-22-19(25)18-11-17-12-21-7-4-9-26(17)24-18/h1-3,5-6,8,10-11,14,21H,4,7,9,12-13H2
• InChIKey: HRKJHIZSVJCHKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-4-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1,3-thiazole
• IUPAC传统名: 2-phenyl-4-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]-1,3-thiazole
• 别名: 2-{1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-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): -0.30518344
• LogD (pH = 7.4): 1.3240703
• Log P: 2.7732253
• 摩尔折射率: 137.9648 cm^3
• 极化性: 41.709404 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: 1.58
• LOG S: -2.29
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4