5-acetyl-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 590019
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NCC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)CNC(=O)c1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C17H26N4O3/c1-13(23)20-7-4-8-21-14(10-20)9-15(19-21)16(24)18-11-17(12-22)5-2-3-6-17/h9,22H,2-8,10-12H2,1H3,(H,18,24)
• InChIKey: IZYZBYSRPCCUES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.01526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39505714
• LogD (pH = 7.4): -0.39505622
• Log P: -0.39505613
• 摩尔折射率: 101.4691 cm^3
• 极化性: 34.34143 Å^3
• 极化表面积: 87.46 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: 2
• Log P: -1.05
• LOG S: -2.05
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4