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

• ChemBase编号: 440691
• 分子式: C15H26N6O3S
• 平均质量: 370.47034
• 单一同位素质量: 370.17870972
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)N2CCN(CC2)C)CCC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H26N6O3S/c1-18-6-8-19(9-7-18)15(22)16-11-13-10-14-12-20(25(2,23)24)4-3-5-21(14)17-13/h10H,3-9,11-12H2,1-2H3,(H,16,22)
• InChIKey: JRFLEGLLSBLFTA-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-methylpiperazine-1-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylpiperazine-1-carboxamide
• 别名: 4-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.597669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.66984
• LogD (pH = 7.4): -2.2917821
• Log P: -2.1401153
• 摩尔折射率: 106.0654 cm^3
• 极化性: 37.04605 Å^3
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.33
• LOG S: -2.08
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 2