N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)piperidine-1-carboxamide

• ChemBase编号: 508653
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c12n(nc(c1)CNC(=O)N1CCCCC1)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(N1CCCCC1)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C16H25N5O2/c1-13(22)20-8-5-9-21-15(12-20)10-14(18-21)11-17-16(23)19-6-3-2-4-7-19/h10H,2-9,11-12H2,1H3,(H,17,23)
• InChIKey: QTSLNXSLHZNLTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)piperidine-1-carboxamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)piperidine-1-carboxamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.903877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.63193583
• LogD (pH = 7.4): -0.6319078
• Log P: -0.63190746
• 摩尔折射率: 98.5563 cm^3
• 极化性: 33.20371 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.58
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2