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

• ChemBase编号: 379722
• 分子式: C14H20N6O3S
• 平均质量: 352.412
• 单一同位素质量: 352.13175953
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2cn(nc2)C)CCC1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H20N6O3S/c1-18-9-11(7-16-18)14(21)15-8-12-6-13-10-19(24(2,22)23)4-3-5-20(13)17-12/h6-7,9H,3-5,8,10H2,1-2H3,(H,15,21)
• InChIKey: CDNROLRLBPAGNU-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)-1-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methylpyrazole-4-carboxamide
• 别名: 1-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.231206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8190489
• LogD (pH = 7.4): -1.819008
• Log P: -1.8190069
• 摩尔折射率: 111.1191 cm^3
• 极化性: 33.902233 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: -1.15
• LOG S: -2.1
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 3