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

• ChemBase编号: 748169
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c12n(nc(c1)CNC(=O)c1c(onc1)CCC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CCCc1oncc1C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C18H26N6O3/c1-4-6-16-15(11-20-27-16)17(25)19-10-13-9-14-12-23(18(26)22(2)3)7-5-8-24(14)21-13/h9,11H,4-8,10,12H2,1-3H3,(H,19,25)
• InChIKey: LQPWTUKJQUHTMU-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-propyl-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-propyl-1,2-oxazole-4-carboxamide
• 别名: N,N-dimethyl-2-({[(5-propylisoxazol-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: 13.017813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09693019
• LogD (pH = 7.4): -0.096902646
• Log P: -0.09690136
• 摩尔折射率: 112.8015 cm^3
• 极化性: 37.435333 Å^3
• 极化表面积: 96.5 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: 1
• Log P: 0.44
• LOG S: -2.31
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 5