N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-methylpiperidine-3-carboxamide

• ChemBase编号: 472840
• 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)C2(CNCCC2)C)CCC1)C
• Canonical SMILES: O=C(C1(C)CCCNC1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H27N5O3S/c1-16(5-3-6-17-12-16)15(22)18-10-13-9-14-11-20(25(2,23)24)7-4-8-21(14)19-13/h9,17H,3-8,10-12H2,1-2H3,(H,18,22)
• InChIKey: YVYYCQTVZFLRBF-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)-3-methylpiperidine-3-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-methylpiperidine-3-carboxamide
• 别名: 3-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.724675
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.487698
• LogD (pH = 7.4): -3.5925992
• Log P: -1.2855417
• 摩尔折射率: 106.3238 cm^3
• 极化性: 37.720417 Å^3
• 极化表面积: 96.33 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: -0.93
• LOG S: -2.41
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 3