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

• ChemBase编号: 632452
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C2N(C)CCCC2)CCC1)C
• Canonical SMILES: CN1CCCCC1C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H27N5O3S/c1-19-7-4-3-6-15(19)16(22)17-11-13-10-14-12-20(25(2,23)24)8-5-9-21(14)18-13/h10,15H,3-9,11-12H2,1-2H3,(H,17,22)
• InChIKey: ROLJQQYWZSFDSM-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-methylpiperidine-2-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methylpiperidine-2-carboxamide
• 别名: 1-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.312166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.132196
• LogD (pH = 7.4): -1.497552
• Log P: -1.1472205
• 摩尔折射率: 106.8615 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.36
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3