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

• ChemBase编号: 836205
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n12c(nnc1CCN(C(=O)C1CN(C(=O)C1)C)CC2)c1ccccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C)N1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-21-12-14(11-16(21)24)18(25)22-8-7-15-19-20-17(23(15)10-9-22)13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
• InChIKey: RMVNFEAYNXGSJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3043646
• LogD (pH = 7.4): -0.30422157
• Log P: -0.30421975
• 摩尔折射率: 104.6954 cm^3
• 极化性: 35.915367 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.28
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2