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

• ChemBase编号: 323438
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2cc(no2)C2CC2)CCC1)C
• Canonical SMILES: O=C(c1onc(c1)C1CC1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O4S/c1-26(23,24)20-5-2-6-21-13(10-20)7-12(18-21)9-17-16(22)15-8-14(19-25-15)11-3-4-11/h7-8,11H,2-6,9-10H2,1H3,(H,17,22)
• InChIKey: AJKHKGGCQIFITN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.289444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0511833
• LogD (pH = 7.4): -1.051204
• Log P: -1.051154
• 摩尔折射率: 105.5259 cm^3
• 极化性: 36.071056 Å^3
• 极化表面积: 110.33 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: 6
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.58
• 极化表面积: 110.33 Å^2
• 可自由旋转的化学键: 4