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

• ChemBase编号: 560956
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n12c(nnc1CCN(C(=O)C1CN(C(=O)C1)CC)CC2)Cc1ccccc1
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCc2n(CC1)c(nn2)Cc1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-2-23-14-16(13-19(23)26)20(27)24-9-8-17-21-22-18(25(17)11-10-24)12-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3
• InChIKey: NPIKAROGXRNWPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0150935305
• LogD (pH = 7.4): -0.014781472
• Log P: -0.014777492
• 摩尔折射率: 103.505 cm^3
• 极化性: 38.84972 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.28
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4