1-ethyl-3-methyl-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: 415018
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1c(nn(c1)CC)C)CC2
• Canonical SMILES: CCn1nc(c(c1)CN1CCc2n(CC1)c(nn2)CCc1ccccc1)C
• InChI: InChI=1S/C21H28N6/c1-3-26-16-19(17(2)24-26)15-25-12-11-21-23-22-20(27(21)14-13-25)10-9-18-7-5-4-6-8-18/h4-8,16H,3,9-15H2,1-2H3
• InChIKey: QQYXROVHLQTXBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12167877
• LogD (pH = 7.4): 1.6286346
• Log P: 2.2405357
• 摩尔折射率: 121.3455 cm^3
• 极化性: 40.99518 Å^3
• 极化表面积: 51.77 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: 6
• 质子供体: 0
• Log P: 1.67
• LOG S: -4.26
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5