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

• ChemBase编号: 553276
• 分子式: C17H23N7S
• 平均质量: 357.47642
• 单一同位素质量: 357.17356477
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCSCc1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1CSCCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H23N7S/c1-13-16(21-12-20-13)11-25-8-7-23-6-4-19-17(23)15-9-14-10-18-3-2-5-24(14)22-15/h4,6,9,12,18H,2-3,5,7-8,10-11H2,1H3,(H,20,21)
• InChIKey: QZFDTXKEDPVJPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-[1-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}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

• Acid pKa: 14.155435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3912349
• LogD (pH = 7.4): -1.0249567
• Log P: 0.47377533
• 摩尔折射率: 122.9299 cm^3
• 极化性: 38.98771 Å^3
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.51
• LOG S: -1.67
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 6