N-{[5-(5-chloro-3-fluoropyridin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide

• ChemBase编号: 348122
• 分子式: C14H17ClFN5O2S
• 平均质量: 373.8334832
• 单一同位素质量: 373.07755171
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(c1ncc(cc1F)Cl)C2
• Canonical SMILES: Clc1cnc(c(c1)F)N1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C14H17ClFN5O2S/c1-24(22,23)18-8-11-6-12-9-20(3-2-4-21(12)19-11)14-13(16)5-10(15)7-17-14/h5-7,18H,2-4,8-9H2,1H3
• InChIKey: FLVDBFTXBPODNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(5-chloro-3-fluoropyridin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
• IUPAC传统名: N-{[5-(5-chloro-3-fluoropyridin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
• 别名: N-{[5-(5-chloro-3-fluoropyridin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.192577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68654174
• LogD (pH = 7.4): 0.68609434
• Log P: 0.6867162
• 摩尔折射率: 100.9503 cm^3
• 极化性: 34.26584 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.48
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3