N-cyclopentyl-2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 542220
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(nn2c(c1)CN(C(=O)NC1CCCC1)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1)NC1CCCC1
• InChI: InChI=1S/C18H27N5O3/c24-17(21-8-10-26-11-9-21)16-12-15-13-22(6-3-7-23(15)20-16)18(25)19-14-4-1-2-5-14/h12,14H,1-11,13H2,(H,19,25)
• InChIKey: FPAHDKZUFWFMRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N-cyclopentyl-2-(morpholine-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N-cyclopentyl-2-(morpholin-4-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.762361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.088006355
• LogD (pH = 7.4): 0.08800756
• Log P: 0.0880076
• 摩尔折射率: 108.1101 cm^3
• 极化性: 36.681976 Å^3
• 极化表面积: 79.7 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: 0.28
• LOG S: -3.39
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2