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

• ChemBase编号: 830091
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: n12c(nnc1CCN(Cc1c(n[nH]c1)c1ccccc1)CC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]cc1CN1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C22H22N6/c1-3-7-17(8-4-1)21-19(15-23-25-21)16-27-12-11-20-24-26-22(28(20)14-13-27)18-9-5-2-6-10-18/h1-10,15H,11-14,16H2,(H,23,25)
• InChIKey: IJIKYJRSRWBHNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-4-({3-phenyl-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-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)-1H-pyrazole
• 别名: 3-phenyl-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): 0.965826
• LogD (pH = 7.4): 2.70636
• Log P: 3.2845542
• 摩尔折射率: 122.8916 cm^3
• 极化性: 43.784718 Å^3
• 极化表面积: 62.63 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: 2.59
• LOG S: -3.74
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4