3-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-2,3-dihydro-1H-inden-1-one

• ChemBase编号: 671817
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n12c(nnc1CCN(C(=O)C1c3c(C(=O)C1)cccc3)CC2)C(C)C
• Canonical SMILES: O=C(C1CC(=O)c2c1cccc2)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C19H22N4O2/c1-12(2)18-21-20-17-7-8-22(9-10-23(17)18)19(25)15-11-16(24)14-6-4-3-5-13(14)15/h3-6,12,15H,7-11H2,1-2H3
• InChIKey: WOFJAINCMFPXQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-2,3-dihydro-1H-inden-1-one
• IUPAC传统名: 3-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-2,3-dihydroinden-1-one
• 别名: 3-[(3-isopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]-1-indanone

理论计算性质

JChem

• Acid pKa: 14.340779
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0737338
• LogD (pH = 7.4): 1.074173
• Log P: 1.0741786
• 摩尔折射率: 95.961 cm^3
• 极化性: 35.844845 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.26
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 1