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

• ChemBase编号: 753116
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: n1n(cc(n1)CN1Cc2n(nc(c2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1nn2c(c1)CN(CCC2)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C17H20N6/c1-14-10-17-13-21(8-5-9-22(17)19-14)11-15-12-23(20-18-15)16-6-3-2-4-7-16/h2-4,6-7,10,12H,5,8-9,11,13H2,1H3
• InChIKey: QMRJHEYCUYKJOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-1-phenyl-1H-1,2,3-triazole
• IUPAC传统名: 4-({2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-1-phenyl-1,2,3-triazole
• 别名: 2-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-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: 0
• LogD (pH = 5.5): 0.36946994
• LogD (pH = 7.4): 1.6714516
• Log P: 1.7931964
• 摩尔折射率: 101.6786 cm^3
• 极化性: 34.611637 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -1.8
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 3