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

• ChemBase编号: 786577
• 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)c2ncoc2CC)CCC1)C
• Canonical SMILES: CCc1ocnc1C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H21N5O4S/c1-3-13-14(17-10-24-13)15(21)16-8-11-7-12-9-19(25(2,22)23)5-4-6-20(12)18-11/h7,10H,3-6,8-9H2,1-2H3,(H,16,21)
• InChIKey: VAIUSFZCRHZFND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.03008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1970696
• LogD (pH = 7.4): -1.197042
• Log P: -1.1970415
• 摩尔折射率: 102.2268 cm^3
• 极化性: 34.95495 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: -0.63
• LOG S: -2.65
• 极化表面积: 110.33 Å^2
• 可自由旋转的化学键: 4