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

• ChemBase编号: 705407
• 分子式: C17H31N5O2S
• 平均质量: 369.52534
• 单一同位素质量: 369.21984626
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC2CCN(CC2)CCC)CCC1)C
• Canonical SMILES: CCCN1CCC(CC1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H31N5O2S/c1-3-7-20-10-5-15(6-11-20)18-13-16-12-17-14-21(25(2,23)24)8-4-9-22(17)19-16/h12,15,18H,3-11,13-14H2,1-2H3
• InChIKey: JRIOEQJFGUCDCZ-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-propylpiperidin-4-amine
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-propylpiperidin-4-amine
• 别名: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-propylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.120563
• LogD (pH = 7.4): -2.9980934
• Log P: -0.5811711
• 摩尔折射率: 111.5997 cm^3
• 极化性: 39.829025 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.49
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5