N,N-dimethyl-2-{[2-(2-oxopyrrolidin-1-yl)propanamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 452244
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: c12n(nc(c1)CNC(=O)C(N1C(=O)CCC1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C18H28N6O3/c1-13(23-8-4-6-16(23)25)17(26)19-11-14-10-15-12-22(18(27)21(2)3)7-5-9-24(15)20-14/h10,13H,4-9,11-12H2,1-3H3,(H,19,26)
• InChIKey: CDSZKKZESXQPLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[2-(2-oxopyrrolidin-1-yl)propanamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[2-(2-oxopyrrolidin-1-yl)propanamido]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-({[2-(2-oxopyrrolidin-1-yl)propanoyl]amino}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.513048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5681419
• LogD (pH = 7.4): -1.5681142
• Log P: -1.5681136
• 摩尔折射率: 111.5037 cm^3
• 极化性: 38.137726 Å^3
• 极化表面积: 90.78 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: 1
• Log P: -1.39
• LOG S: -2.07
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 4