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

• ChemBase编号: 502487
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n12c(nnc1CCN(C(=O)c1cc(N3C(=O)CCC3)ccc1)CC2)C(C)C
• Canonical SMILES: O=C(c1cccc(c1)N1CCCC1=O)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C20H25N5O2/c1-14(2)19-22-21-17-8-10-23(11-12-25(17)19)20(27)15-5-3-6-16(13-15)24-9-4-7-18(24)26/h3,5-6,13-14H,4,7-12H2,1-2H3
• InChIKey: WCQBHBFNIWQBKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.97404134
• LogD (pH = 7.4): 0.9744806
• Log P: 0.97448623
• 摩尔折射率: 104.1838 cm^3
• 极化性: 38.624554 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: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -4.28
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2