1,3-dimethyl-5-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyrazole

• ChemBase编号: 707029
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCc2n(c(nn2)CCc2ccccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1)C
• InChI: InChI=1S/C20H24N6O/c1-15-14-17(24(2)23-15)20(27)25-11-10-19-22-21-18(26(19)13-12-25)9-8-16-6-4-3-5-7-16/h3-7,14H,8-13H2,1-2H3
• InChIKey: WJLLIHMCUJZGGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyrazole
• IUPAC传统名: 1,3-dimethyl-5-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyrazole
• 别名: 7-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-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): 1.1596731
• LogD (pH = 7.4): 1.1603163
• Log P: 1.1603246
• 摩尔折射率: 116.8035 cm^3
• 极化性: 38.79602 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.21
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4