5-benzyl-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 582151
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)N(Cc1oncc1)C
• Canonical SMILES: CN(C(=O)c1nn2c(c1)CN(CCC2)Cc1ccccc1)Cc1ccno1
• InChI: InChI=1S/C20H23N5O2/c1-23(15-18-8-9-21-27-18)20(26)19-12-17-14-24(10-5-11-25(17)22-19)13-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-15H2,1H3
• InChIKey: TVVVYSKCPAMVIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-benzyl-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-benzyl-N-(isoxazol-5-ylmethyl)-N-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06579811
• LogD (pH = 7.4): 1.3817339
• Log P: 1.568274
• 摩尔折射率: 115.3225 cm^3
• 极化性: 38.7594 Å^3
• 极化表面积: 67.4 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: 1.2
• LOG S: -2.89
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5