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

• ChemBase编号: 690512
• 分子式: C16H22ClN5O2
• 平均质量: 351.83118
• 单一同位素质量: 351.14620265
• SMILES: c1(c(n(nc1CC)C)Cl)CN1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C16H22ClN5O2/c1-4-13-12(15(17)20(2)18-13)10-21-6-5-7-22-11(9-21)8-14(19-22)16(23)24-3/h8H,4-7,9-10H2,1-3H3
• InChIKey: LYMYTGIATYMLGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0026806365
• LogD (pH = 7.4): 1.4545885
• Log P: 1.6435604
• 摩尔折射率: 115.4716 cm^3
• 极化性: 35.22733 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: 2.21
• LOG S: -2.65
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5