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

• ChemBase编号: 602384
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C)C
• InChI: InChI=1S/C18H26N6O3/c1-5-15-20-12(2)16(27-15)17(25)19-10-13-9-14-11-23(18(26)22(3)4)7-6-8-24(14)21-13/h9H,5-8,10-11H2,1-4H3,(H,19,25)
• InChIKey: DNIWREUPOUTEDC-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}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• 别名: 2-({[(2-ethyl-4-methyl-1,3-oxazol-5-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: 13.756752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.811265
• LogD (pH = 7.4): -0.81123644
• Log P: -0.8112359
• 摩尔折射率: 111.3308 cm^3
• 极化性: 37.362564 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: -0.58
• LOG S: -2.75
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 4