3-phenyl-4-{[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1H-pyrazole

• ChemBase编号: 345408
• 分子式: C24H26N6
• 平均质量: 398.50344
• 单一同位素质量: 398.22189486
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1c(n[nH]c1)c1ccccc1)CC2
• Canonical SMILES: c1ccc(cc1)CCc1nnc2n1CCN(CC2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C24H26N6/c1-3-7-19(8-4-1)11-12-22-26-27-23-13-14-29(15-16-30(22)23)18-21-17-25-28-24(21)20-9-5-2-6-10-20/h1-10,17H,11-16,18H2,(H,25,28)
• InChIKey: RMUNWNGNOWKERX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-4-{[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1H-pyrazole
• IUPAC传统名: 3-phenyl-4-{[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1H-pyrazole
• 别名: 3-(2-phenylethyl)-7-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 14.475445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3330375
• LogD (pH = 7.4): 3.0765939
• Log P: 3.6617572
• 摩尔折射率: 121.5536 cm^3
• 极化性: 46.62011 Å^3
• 极化表面积: 62.63 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: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.41
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6