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

• ChemBase编号: 550022
• 分子式: C15H20N6O3S
• 平均质量: 364.4227
• 单一同位素质量: 364.13175953
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2ncc(nc2)C)CCC1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H20N6O3S/c1-11-7-17-14(9-16-11)15(22)18-8-12-6-13-10-20(25(2,23)24)4-3-5-21(13)19-12/h6-7,9H,3-5,8,10H2,1-2H3,(H,18,22)
• InChIKey: ZBEBATZZUDDTPZ-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)-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methylpyrazine-2-carboxamide
• 别名: 5-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.677449
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.165021
• LogD (pH = 7.4): -2.1649919
• Log P: -2.1649914
• 摩尔折射率: 102.1214 cm^3
• 极化性: 35.293884 Å^3
• 极化表面积: 110.08 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: 6
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.73
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 3