N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylpiperidine-1-sulfonamide

• ChemBase编号: 540147
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(N1CCC(CC1)C)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C16H27N5O3S/c1-13-4-8-20(9-5-13)25(23,24)17-11-15-10-16-12-19(14(2)22)6-3-7-21(16)18-15/h10,13,17H,3-9,11-12H2,1-2H3
• InChIKey: WPBOHHXMFUSYBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylpiperidine-1-sulfonamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylpiperidine-1-sulfonamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylpiperidine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.952143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9723995
• LogD (pH = 7.4): -0.9734362
• Log P: -0.9723584
• 摩尔折射率: 106.8039 cm^3
• 极化性: 37.720417 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.61
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 2