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

• ChemBase编号: 467398
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: c1(nn2c(c1)CN(C(=O)C1(OCCCC1)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)C1(C)CCCCO1
• InChI: InChI=1S/C16H23N3O4/c1-16(6-3-4-9-23-16)15(21)18-7-5-8-19-12(11-18)10-13(17-19)14(20)22-2/h10H,3-9,11H2,1-2H3
• InChIKey: BDOQNVPPFHWRHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2-methyloxane-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(2-methyloxane-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]-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): 0.88812673
• LogD (pH = 7.4): 0.88812697
• Log P: 0.88812697
• 摩尔折射率: 95.2565 cm^3
• 极化性: 32.34175 Å^3
• 极化表面积: 73.66 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: 0.89
• LOG S: -2.31
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3