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

• ChemBase编号: 745522
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c12n(nc(c1)CNC(=O)c1c(onc1CC)C)CCCN(C2)CC(C)C
• Canonical SMILES: CCc1noc(c1C(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C)C
• InChI: InChI=1S/C19H29N5O2/c1-5-17-18(14(4)26-22-17)19(25)20-10-15-9-16-12-23(11-13(2)3)7-6-8-24(16)21-15/h9,13H,5-8,10-12H2,1-4H3,(H,20,25)
• InChIKey: RWSDJZJJUVZZKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-ethyl-5-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,2-oxazole-4-carboxamide
• 别名: 3-ethyl-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-methylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.135693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1933092
• LogD (pH = 7.4): 0.5600965
• Log P: 1.6715158
• 摩尔折射率: 113.8978 cm^3
• 极化性: 38.225056 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.36
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6