5-methyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 642637
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N[C@@H]1[C@@H](N2CCOCC2)COC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C17H27N5O3/c1-20-3-2-4-22-13(10-20)9-14(19-22)17(23)18-15-11-25-12-16(15)21-5-7-24-8-6-21/h9,15-16H,2-8,10-12H2,1H3,(H,18,23)/t15-,16-/m0/s1
• InChIKey: GOZMVVAGRBSSBW-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-methyl-N-[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-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: 14.115613
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4480343
• LogD (pH = 7.4): -0.84320647
• Log P: -0.687717
• 摩尔折射率: 105.3896 cm^3
• 极化性: 36.135292 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.75
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 3