N,N-dimethyl-2-{[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 564085
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1c(noc1NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2)c1ccccc1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1onc(n1)c1ccccc1)N(C)C
• InChI: InChI=1S/C19H23N7O2/c1-24(2)19(27)25-9-6-10-26-16(13-25)11-15(22-26)12-20-18-21-17(23-28-18)14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10,12-13H2,1-2H3,(H,20,21,23)
• InChIKey: ITMOOROYZOSVKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-{[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 8.483941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.841514
• LogD (pH = 7.4): 1.8088205
• Log P: 1.8419821
• 摩尔折射率: 128.804 cm^3
• 极化性: 39.617905 Å^3
• 极化表面积: 92.32 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: 1
• Log P: 1.45
• LOG S: -3.22
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 4