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

• ChemBase编号: 687529
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCc2n(c(nn2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCc2n(CC1)c(nn2)Cc1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-15(2)17-14-18(25(3)24-17)21(28)26-10-9-19-22-23-20(27(19)12-11-26)13-16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3
• InChIKey: HRAPWAKGBBOXSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1-methyl-3-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 5-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-3-isopropyl-1-methylpyrazole
• 别名: 3-benzyl-7-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-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): 1.9588883
• LogD (pH = 7.4): 1.9592731
• Log P: 1.959278
• 摩尔折射率: 121.4039 cm^3
• 极化性: 40.707058 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: 0.51
• LOG S: -2.4
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4