N-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 854636
• 分子式: C14H25N5O2S
• 平均质量: 327.4456
• 单一同位素质量: 327.17289607
• SMILES: S(=O)(=O)(NC1CCN(Cc2nn3c(c2)CNCCC3)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C14H25N5O2S/c1-22(20,21)17-12-3-7-18(8-4-12)11-13-9-14-10-15-5-2-6-19(14)16-13/h9,12,15,17H,2-8,10-11H2,1H3
• InChIKey: QSYYZMRMIGZIBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)methanesulfonamide
• 别名: N-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-4-piperidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.532368
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.419909
• LogD (pH = 7.4): -2.9738271
• Log P: -1.6841775
• 摩尔折射率: 97.4304 cm^3
• 极化性: 34.242348 Å^3
• 极化表面积: 79.26 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: -1.45
• LOG S: -0.65
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3