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

• ChemBase编号: 628459
• 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)C)C(=O)N1CCc2n(c(nn2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-14(2)16-13-17(24(3)23-16)20(27)25-10-9-18-21-22-19(26(18)12-11-25)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3
• InChIKey: KODOXDOVWRJBID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-3-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 3-isopropyl-1-methyl-5-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}pyrazole
• 别名: 7-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-phenyl-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): 2.0264251
• LogD (pH = 7.4): 2.026641
• Log P: 2.0266438
• 摩尔折射率: 127.3429 cm^3
• 极化性: 39.615276 Å^3
• 极化表面积: 68.84 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: 0.93
• LOG S: -2.65
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3