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

• ChemBase编号: 564452
• 分子式: C15H21N5O3S2
• 平均质量: 383.48894
• 单一同位素质量: 383.10858156
• SMILES: c1(c(nc(s1)C)C)C(=O)NCc1nn2c(c1)CN(S(=O)(=O)C)CCC2
• Canonical SMILES: Cc1nc(c(s1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C)C
• InChI: InChI=1S/C15H21N5O3S2/c1-10-14(24-11(2)17-10)15(21)16-8-12-7-13-9-19(25(3,22)23)5-4-6-20(13)18-12/h7H,4-6,8-9H2,1-3H3,(H,16,21)
• InChIKey: PRORJGKQIGJMBV-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)-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: 2,4-dimethyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.761137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2013211
• LogD (pH = 7.4): -1.2012016
• Log P: -1.2011998
• 摩尔折射率: 106.2404 cm^3
• 极化性: 36.659218 Å^3
• 极化表面积: 97.19 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: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.15
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3