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

• ChemBase编号: 468834
• 分子式: C15H21N5O4S
• 平均质量: 367.42334
• 单一同位素质量: 367.13142518
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2c(onc2C)C)CCC1)C
• Canonical SMILES: O=C(c1c(C)noc1C)NCc1cc2n(n1)CCCN(C2)S(=O)(=O)C
• InChI: InChI=1S/C15H21N5O4S/c1-10-14(11(2)24-18-10)15(21)16-8-12-7-13-9-19(25(3,22)23)5-4-6-20(13)17-12/h7H,4-6,8-9H2,1-3H3,(H,16,21)
• InChIKey: AHZFDYMPSWUFMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1574745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5514276
• LogD (pH = 7.4): -1.5513911
• Log P: -1.55139
• 摩尔折射率: 103.3989 cm^3
• 极化性: 34.880306 Å^3
• 极化表面积: 110.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.75
• 极化表面积: 110.33 Å^2
• 可自由旋转的化学键: 3