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

• ChemBase编号: 714094
• 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)C2CCN(CC2)C)CCC1)C
• Canonical SMILES: CN1CCC(CC1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H27N5O3S/c1-19-8-4-13(5-9-19)16(22)17-11-14-10-15-12-20(25(2,23)24)6-3-7-21(15)18-14/h10,13H,3-9,11-12H2,1-2H3,(H,17,22)
• InChIKey: GLDNXOXATUYQFE-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-4-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methylpiperidine-4-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-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.916692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.7700644
• LogD (pH = 7.4): -3.1387815
• Log P: -1.6144155
• 摩尔折射率: 107.2715 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: -1.13
• LOG S: -2.24
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3