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

• ChemBase编号: 718237
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12n(nc(c1)CNC(=O)c1onc(c1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1onc(c1)C)C1CCC1
• InChI: InChI=1S/C18H23N5O3/c1-12-8-16(26-21-12)17(24)19-10-14-9-15-11-22(6-3-7-23(15)20-14)18(25)13-4-2-5-13/h8-9,13H,2-7,10-11H2,1H3,(H,19,24)
• InChIKey: JPBYSPQGNZGTCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.315551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.101654544
• LogD (pH = 7.4): -0.10167126
• Log P: -0.10162415
• 摩尔折射率: 106.5259 cm^3
• 极化性: 35.567093 Å^3
• 极化表面积: 93.26 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: -0.57
• LOG S: -2.63
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4