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

• ChemBase编号: 578008
• 分子式: C15H22N6O3S
• 平均质量: 366.43858
• 单一同位素质量: 366.14740959
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2c(nn(c2)C)C)CCC1)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C)C
• InChI: InChI=1S/C15H22N6O3S/c1-11-14(10-19(2)17-11)15(22)16-8-12-7-13-9-20(25(3,23)24)5-4-6-21(13)18-12/h7,10H,4-6,8-9H2,1-3H3,(H,16,22)
• InChIKey: DIDBMSGHAVHARF-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)-1,3-dimethyl-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)-1,3-dimethylpyrazole-4-carboxamide
• 别名: 1,3-dimethyl-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: 13.305694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6878109
• LogD (pH = 7.4): -1.6876394
• Log P: -1.6876367
• 摩尔折射率: 115.7106 cm^3
• 极化性: 35.651646 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: -0.69
• LOG S: -2.59
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 3