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

• ChemBase编号: 557736
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n12c(nnc1CCN(C(=O)C1CN(C(=O)C1)CC)CC2)C(C)C
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C16H25N5O2/c1-4-19-10-12(9-14(19)22)16(23)20-6-5-13-17-18-15(11(2)3)21(13)8-7-20/h11-12H,4-10H2,1-3H3
• InChIKey: OYYKKCHUNCYYQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6060401
• LogD (pH = 7.4): -0.6056008
• Log P: -0.6055952
• 摩尔折射率: 87.9845 cm^3
• 极化性: 32.971386 Å^3
• 极化表面积: 71.33 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: -0.43
• LOG S: -2.47
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3