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

• ChemBase编号: 329133
• 分子式: C14H20N6O3S2
• 平均质量: 384.477
• 单一同位素质量: 384.10383053
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2c(nns2)CC)CCC1)C
• Canonical SMILES: CCc1nnsc1C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H20N6O3S2/c1-3-12-13(24-18-16-12)14(21)15-8-10-7-11-9-19(25(2,22)23)5-4-6-20(11)17-10/h7H,3-6,8-9H2,1-2H3,(H,15,21)
• InChIKey: XFSSWKSCJJAMPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.297359
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.69381833
• LogD (pH = 7.4): -0.6942712
• Log P: -0.6937839
• 摩尔折射率: 105.5162 cm^3
• 极化性: 35.94726 Å^3
• 极化表面积: 110.08 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: 0.04
• LOG S: -3.35
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 4