N-(1-methanesulfonylpiperidin-4-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 653004
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(N1CCC(NC(=O)CCc2nn3c(c2)CNCCC3)CC1)C
• Canonical SMILES: O=C(NC1CCN(CC1)S(=O)(=O)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H27N5O3S/c1-25(23,24)20-9-5-13(6-10-20)18-16(22)4-3-14-11-15-12-17-7-2-8-21(15)19-14/h11,13,17H,2-10,12H2,1H3,(H,18,22)
• InChIKey: RPNGQJWTNZOHEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methanesulfonylpiperidin-4-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-(1-methanesulfonylpiperidin-4-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[1-(methylsulfonyl)-4-piperidinyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.22228
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.00624
• LogD (pH = 7.4): -3.3848138
• Log P: -2.1104038
• 摩尔折射率: 106.5103 cm^3
• 极化性: 37.64521 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.35
• LOG S: -2.05
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4