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

• ChemBase编号: 493827
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(nn2c(c1)CN(Cc1n(cnc1)CC)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1cncn1CC
• InChI: InChI=1S/C15H21N5O2/c1-3-19-11-16-8-13(19)10-18-5-4-6-20-12(9-18)7-14(17-20)15(21)22-2/h7-8,11H,3-6,9-10H2,1-2H3
• InChIKey: CQTCDSABQGLGRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-ethyl-1H-imidazol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[(3-ethylimidazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(1-ethyl-1H-imidazol-5-yl)methyl]-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): -1.4035236
• LogD (pH = 7.4): 0.2656794
• Log P: 0.4467541
• 摩尔折射率: 95.0215 cm^3
• 极化性: 31.528679 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.08
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5