methyl 5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 381185
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nc2c(n1C)cccc2)CN1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H21N5O2/c1-21-16-7-4-3-6-14(16)19-17(21)12-22-8-5-9-23-13(11-22)10-15(20-23)18(24)25-2/h3-4,6-7,10H,5,8-9,11-12H2,1-2H3
• InChIKey: NKMQUUASXLMGTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(1-methyl-1H-benzimidazol-2-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): 0.59795177
• LogD (pH = 7.4): 1.5960764
• Log P: 1.6478397
• 摩尔折射率: 105.6781 cm^3
• 极化性: 37.159817 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 4