1-cyclopropyl-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: 704771
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n12c(nnc1CCN(C(=O)C1CN(C(=O)C1)C1CC1)CC2)C(C)C
• Canonical SMILES: O=C(C1CN(C(=O)C1)C1CC1)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C17H25N5O2/c1-11(2)16-19-18-14-5-6-20(7-8-21(14)16)17(24)12-9-15(23)22(10-12)13-3-4-13/h11-13H,3-10H2,1-2H3
• InChIKey: NALNSRCXOIYAFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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): -0.49728352
• LogD (pH = 7.4): -0.4968442
• Log P: -0.4968386
• 摩尔折射率: 90.4471 cm^3
• 极化性: 34.087433 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: -0.59
• LOG S: -2.42
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3