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

• ChemBase编号: 773442
• 分子式: C14H19ClN6O3S
• 平均质量: 386.85706
• 单一同位素质量: 386.09278718
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2n(ncc2Cl)C)CCC1)C
• Canonical SMILES: O=C(c1c(Cl)cnn1C)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H19ClN6O3S/c1-19-13(12(15)8-17-19)14(22)16-7-10-6-11-9-20(25(2,23)24)4-3-5-21(11)18-10/h6,8H,3-5,7,9H2,1-2H3,(H,16,22)
• InChIKey: PKLSVYYPSSEENW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.142251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2949913
• LogD (pH = 7.4): -1.2949622
• Log P: -1.2949611
• 摩尔折射率: 115.8014 cm^3
• 极化性: 35.89313 Å^3
• 极化表面积: 102.12 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: -1.25
• LOG S: -2.26
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 3