N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 854689
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c12n(nc(c1)CNC(=O)c1c(onc1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cnoc1C)N(C)C
• InChI: InChI=1S/C16H22N6O3/c1-11-14(9-18-25-11)15(23)17-8-12-7-13-10-21(16(24)20(2)3)5-4-6-22(13)19-12/h7,9H,4-6,8,10H2,1-3H3,(H,17,23)
• InChIKey: UNTFBQRWTXCCEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-methyl-1,2-oxazole-4-carboxamide
• 别名: N,N-dimethyl-2-({[(5-methylisoxazol-4-yl)carbonyl]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: 13.060704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0640213
• LogD (pH = 7.4): -1.0639936
• Log P: -1.0639924
• 摩尔折射率: 103.6765 cm^3
• 极化性: 33.78157 Å^3
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.51
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 3