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

• ChemBase编号: 410836
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(nc(o1)C)C)C(=O)NCc1nn2c(c1)CN(C(=O)C1CCC1)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1oc(nc1C)C)C1CCC1
• InChI: InChI=1S/C19H25N5O3/c1-12-17(27-13(2)21-12)18(25)20-10-15-9-16-11-23(7-4-8-24(16)22-15)19(26)14-5-3-6-14/h9,14H,3-8,10-11H2,1-2H3,(H,20,25)
• InChIKey: RHGHUVNSZUONGN-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)-2,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2,4-dimethyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Log P: -0.40121344
• 摩尔折射率: 110.234 cm^3
• 极化性: 37.322395 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
• Acid pKa: 13.782989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.401243
• LogD (pH = 7.4): -0.40121397

Provided by Chembridge

• Log P: -0.64
• LOG S: -2.67
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1