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

• ChemBase编号: 610388
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c12n(nc(c1)CNC(=O)Cc1onc(c1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(Cc1onc(c1)C)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C17H24N6O3/c1-12-7-15(26-20-12)9-16(24)18-10-13-8-14-11-22(17(25)21(2)3)5-4-6-23(14)19-13/h7-8H,4-6,9-11H2,1-3H3,(H,18,24)
• InChIKey: OYEHZEFKDUTFJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[2-(3-methyl-1,2-oxazol-5-yl)acetamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[2-(3-methyl-1,2-oxazol-5-yl)acetamido]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-({[(3-methylisoxazol-5-yl)acetyl]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: 13.468622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2320503
• LogD (pH = 7.4): -1.2320178
• Log P: -1.232017
• 摩尔折射率: 107.0472 cm^3
• 极化性: 35.803635 Å^3
• 极化表面积: 96.5 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: -1.42
• LOG S: -1.93
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 4