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

• ChemBase编号: 663013
• 分子式: C14H18N8S
• 平均质量: 330.41132
• 单一同位素质量: 330.13751362
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCSc1[nH]nnc1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCSc1cnn[nH]1
• InChI: InChI=1S/C14H18N8S/c1-2-15-9-11-8-12(19-22(11)4-1)14-16-3-5-21(14)6-7-23-13-10-17-20-18-13/h3,5,8,10,15H,1-2,4,6-7,9H2,(H,17,18,20)
• InChIKey: SSISFSVYCOAPPG-UHFFFAOYSA-N

名称和登记号

名称

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

• 摩尔折射率: 111.9132 cm^3
• 极化性: 34.507904 Å^3
• 极化表面积: 89.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.5408473
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5633757
• LogD (pH = 7.4): -1.0815275
• Log P: -0.8571147

Provided by Chembridge

• 极化表面积: 89.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: -0.72
• LOG S: -1.3