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

• ChemBase编号: 425320
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2c(n3ncnc3)cccc2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1Cc1ccccc1n1cncn1
• InChI: InChI=1S/C19H20N8/c1-2-5-18(27-14-21-13-23-27)15(4-1)12-25-9-7-22-19(25)17-10-16-11-20-6-3-8-26(16)24-17/h1-2,4-5,7,9-10,13-14,20H,3,6,8,11-12H2
• InChIKey: LMURCSOMNXCQJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]phenyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{2-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]phenyl}-1,2,4-triazole
• 别名: 2-{1-[2-(1H-1,2,4-triazol-1-yl)benzyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6729357
• LogD (pH = 7.4): -0.041709278
• Log P: 1.4074892
• 摩尔折射率: 125.7128 cm^3
• 极化性: 39.85713 Å^3
• 极化表面积: 78.38 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: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -1.84
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 4