3-[5-(1-carbamoylethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide

• ChemBase编号: 468687
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)C(C(=O)N)C
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)C(C(=O)N)C
• InChI: InChI=1S/C16H25N5O2/c1-11(16(17)23)20-7-2-8-21-14(10-20)9-13(19-21)5-6-15(22)18-12-3-4-12/h9,11-12H,2-8,10H2,1H3,(H2,17,23)(H,18,22)
• InChIKey: NEISSYHWOIXJJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-carbamoylethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide
• IUPAC传统名: 3-[5-(1-carbamoylethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide
• 别名: 2-[2-[3-(cyclopropylamino)-3-oxopropyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.2695875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7936809
• LogD (pH = 7.4): -0.82013434
• Log P: -0.7707256
• 摩尔折射率: 98.0936 cm^3
• 极化性: 33.506393 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.52
• LOG S: -1.54
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6