5-acetyl-N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 790515
• 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)N[C@H]1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCC[C@H]1NC(=O)c1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C17H26N4O3/c1-12(22)20-7-4-8-21-14(10-20)9-16(19-21)17(23)18-15-6-3-5-13(15)11-24-2/h9,13,15H,3-8,10-11H2,1-2H3,(H,18,23)/t13-,15-/m1/s1
• InChIKey: OWXATYZWVNGBDR-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-acetyl-N-[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.163665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19432212
• LogD (pH = 7.4): -0.19432119
• Log P: -0.19432111
• 摩尔折射率: 101.6182 cm^3
• 极化性: 34.41135 Å^3
• 极化表面积: 76.46 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: 1
• Log P: -0.74
• LOG S: -2.31
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4