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

• ChemBase编号: 671074
• 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)c1c(onc1C)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CN(C(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C17H24N6O3/c1-11-15(12(2)26-20-11)16(24)18-9-13-8-14-10-22(17(25)21(3)4)6-5-7-23(14)19-13/h8H,5-7,9-10H2,1-4H3,(H,18,24)
• InChIKey: GGQWMMWKLMISPH-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}-3,5-dimethyl-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}-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: 2-({[(3,5-dimethylisoxazol-4-yl)carbonyl]amino}methyl)-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1575775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.93266
• LogD (pH = 7.4): -0.9326234
• Log P: -0.93262225
• 摩尔折射率: 108.268 cm^3
• 极化性: 35.532227 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: -0.16
• LOG S: -3.0
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 3