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

• ChemBase编号: 464507
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(nn2c(c1)CN(C1CCOCC1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C1CCOCC1
• InChI: InChI=1S/C14H21N3O3/c1-19-14(18)13-9-12-10-16(5-2-6-17(12)15-13)11-3-7-20-8-4-11/h9,11H,2-8,10H2,1H3
• InChIKey: ZECISQBZOCHARA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(oxan-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(oxan-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-(tetrahydro-2H-pyran-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: 0
• LogD (pH = 5.5): -2.0341647
• LogD (pH = 7.4): -0.2906412
• Log P: 0.30145195
• 摩尔折射率: 86.4068 cm^3
• 极化性: 28.8591 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 1.76
• LOG S: -1.73
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3