methyl(1,2-oxazol-5-ylmethyl){[5-(propane-1-sulfonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine

• ChemBase编号: 762150
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CN(Cc2oncc2)C)CCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCCn2c(C1)cc(n2)CN(Cc1ccno1)C
• InChI: InChI=1S/C16H25N5O3S/c1-3-9-25(22,23)20-7-4-8-21-15(12-20)10-14(18-21)11-19(2)13-16-5-6-17-24-16/h5-6,10H,3-4,7-9,11-13H2,1-2H3
• InChIKey: JPZPJJRBNSLBHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(1,2-oxazol-5-ylmethyl){[5-(propane-1-sulfonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• IUPAC传统名: methyl(1,2-oxazol-5-ylmethyl){[5-(propane-1-sulfonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• 别名: (5-isoxazolylmethyl)methyl{[5-(propylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.642291
• LogD (pH = 7.4): -0.07872245
• Log P: -0.06372043
• 摩尔折射率: 107.4992 cm^3
• 极化性: 37.290733 Å^3
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.31
• LOG S: -2.45
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 6