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

• ChemBase编号: 381261
• 分子式: C15H19FN4O2S
• 平均质量: 338.4003632
• 单一同位素质量: 338.12127509
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CNCCC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CS(=O)(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H19FN4O2S/c16-13-4-2-12(3-5-13)11-23(21,22)18-9-14-8-15-10-17-6-1-7-20(15)19-14/h2-5,8,17-18H,1,6-7,9-11H2
• InChIKey: YCLJSQCIAQZBQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.614503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5738785
• LogD (pH = 7.4): -0.9459144
• Log P: 0.06075836
• 摩尔折射率: 96.9321 cm^3
• 极化性: 33.52012 Å^3
• 极化表面积: 76.02 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: 4
• 质子供体: 2
• Log P: 0.16
• LOG S: -2.11
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4