4-fluoro-3-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 743236
• 分子式: C16H20FN5O3S
• 平均质量: 381.4251032
• 单一同位素质量: 381.12708875
• SMILES: n12c(nnc1CCN(C(=O)c1cc(S(=O)(=O)N)ccc1F)CC2)C(C)C
• Canonical SMILES: Fc1ccc(cc1C(=O)N1CCn2c(CC1)nnc2C(C)C)S(=O)(=O)N
• InChI: InChI=1S/C16H20FN5O3S/c1-10(2)15-20-19-14-5-6-21(7-8-22(14)15)16(23)12-9-11(26(18,24)25)3-4-13(12)17/h3-4,9-10H,5-8H2,1-2H3,(H2,18,24,25)
• InChIKey: QVXWVHCKTCJGLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-3-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}benzenesulfonamide
• 别名: 4-fluoro-3-[(3-isopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.549572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39396042
• LogD (pH = 7.4): 0.39171803
• Log P: 0.39443955
• 摩尔折射率: 95.6839 cm^3
• 极化性: 35.88242 Å^3
• 极化表面积: 111.18 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: 1
• Log P: -1.07
• LOG S: -2.38
• 极化表面积: 111.18 Å^2
• 可自由旋转的化学键: 3