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

• ChemBase编号: 634650
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c12n(nc(c1)CNC(=O)c1noc(c1)C(C)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1noc(c1)C(C)C)C1CCC1
• InChI: InChI=1S/C20H27N5O3/c1-13(2)18-10-17(23-28-18)19(26)21-11-15-9-16-12-24(7-4-8-25(16)22-15)20(27)14-5-3-6-14/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,21,26)
• InChIKey: TVYIHLYVVCQHOR-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)-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-isopropylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.219648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3198828
• LogD (pH = 7.4): 1.3199053
• Log P: 1.3199115
• 摩尔折射率: 115.8302 cm^3
• 极化性: 39.228992 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.45
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5