methyl 5-(piperidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 464516
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(nn2c(c1)CN(C1CCNCC1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C1CCNCC1
• InChI: InChI=1S/C14H22N4O2/c1-20-14(19)13-9-12-10-17(7-2-8-18(12)16-13)11-3-5-15-6-4-11/h9,11,15H,2-8,10H2,1H3
• InChIKey: PXDYKAPVXFXOIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(piperidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(piperidin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-piperidin-4-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9267433
• LogD (pH = 7.4): -2.726803
• Log P: -0.015975961
• 摩尔折射率: 88.0877 cm^3
• 极化性: 29.670038 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -0.32
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3