5-methyl-N-{1-oxaspiro[4.4]nonan-3-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 641713
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NC1CC2(OC1)CCCC2
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C17H26N4O2/c1-20-7-4-8-21-14(11-20)9-15(19-21)16(22)18-13-10-17(23-12-13)5-2-3-6-17/h9,13H,2-8,10-12H2,1H3,(H,18,22)
• InChIKey: WQLUSKXRWFKYNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{1-oxaspiro[4.4]nonan-3-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-methyl-N-{1-oxaspiro[4.4]nonan-3-yl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-methyl-N-1-oxaspiro[4.4]non-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.136988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7389432
• LogD (pH = 7.4): 0.6391206
• Log P: 0.7908022
• 摩尔折射率: 99.794 cm^3
• 极化性: 33.88635 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.1
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2