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

• ChemBase编号: 564464
• 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(CCNCC2)C)CCC1)C
• Canonical SMILES: O=C(C1(C)CCNCC1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H27N5O3S/c1-16(4-6-17-7-5-16)15(22)18-11-13-10-14-12-20(25(2,23)24)8-3-9-21(14)19-13/h10,17H,3-9,11-12H2,1-2H3,(H,18,22)
• InChIKey: OJKYIGJFWNTSSQ-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-methylpiperidine-4-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylpiperidine-4-carboxamide
• 别名: 4-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.775692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.666394
• LogD (pH = 7.4): -4.061765
• Log P: -1.4414492
• 摩尔折射率: 106.4778 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: -0.98
• LOG S: -2.37
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 3