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

• ChemBase编号: 356782
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCc1c(ncs1)C
• Canonical SMILES: Cc1ncsc1CCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H20N6S/c1-12-15(23-11-19-12)3-7-21-8-5-18-16(21)14-9-13-10-17-4-2-6-22(13)20-14/h5,8-9,11,17H,2-4,6-7,10H2,1H3
• InChIKey: GJUXXVIDYLKBPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]-1,3-thiazole
• IUPAC传统名: 4-methyl-5-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]-1,3-thiazole
• 别名: 2-{1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): -1.8688512
• LogD (pH = 7.4): -0.22991945
• Log P: 1.2194539
• 摩尔折射率: 112.6264 cm^3
• 极化性: 34.960434 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: -0.35
• LOG S: -1.6
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4