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

• ChemBase编号: 541892
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(nn2c(c1)CN(Cc1nc(ncc1)CC)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1ccnc(n1)CC
• InChI: InChI=1S/C16H21N5O2/c1-3-15-17-6-5-12(18-15)10-20-7-4-8-21-13(11-20)9-14(19-21)16(22)23-2/h5-6,9H,3-4,7-8,10-11H2,1-2H3
• InChIKey: YAVZDOLGFLRTBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2-ethylpyrimidin-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[(2-ethylpyrimidin-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(2-ethylpyrimidin-4-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.17054825
• LogD (pH = 7.4): 1.0767359
• Log P: 1.1810915
• 摩尔折射率: 97.9373 cm^3
• 极化性: 32.923725 Å^3
• 极化表面积: 73.14 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: 6
• 质子供体: 0
• Log P: -0.42
• LOG S: -1.44
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5