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

• ChemBase编号: 656567
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c12n(nc(c1)CNC(=O)CCc1c(onc1C)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)CCc1c(C)noc1C)C
• InChI: InChI=1S/C20H31N5O2/c1-14(2)12-24-8-5-9-25-18(13-24)10-17(22-25)11-21-20(26)7-6-19-15(3)23-27-16(19)4/h10,14H,5-9,11-13H2,1-4H3,(H,21,26)
• InChIKey: QIBQPSCXCWLGLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.119994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4691608
• LogD (pH = 7.4): 0.28429136
• Log P: 1.395714
• 摩尔折射率: 117.9233 cm^3
• 极化性: 40.26724 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.75
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7