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

• ChemBase编号: 860810
• 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)c2nc(c[nH]2)C)CCC1)C
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H20N6O3S/c1-10-7-15-13(17-10)14(21)16-8-11-6-12-9-19(24(2,22)23)4-3-5-20(12)18-11/h6-7H,3-5,8-9H2,1-2H3,(H,15,17)(H,16,21)
• InChIKey: OSHCDLYNCALXDX-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)-4-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methyl-1H-imidazole-2-carboxamide
• 别名: 4-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.273432
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8583328
• LogD (pH = 7.4): -1.8565029
• Log P: -1.856422
• 摩尔折射率: 99.2392 cm^3
• 极化性: 33.9172 Å^3
• 极化表面积: 112.98 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: 2
• Log P: -0.87
• LOG S: -2.34
• 极化表面积: 112.98 Å^2
• 可自由旋转的化学键: 3