3-[3-(cyclopropylmethyl)-5-(pyrazin-2-yl)-1H-1,2,4-triazol-1-yl]-4-fluorobenzene-1-sulfonamide

• ChemBase编号: 824917
• 分子式: C16H15FN6O2S
• 平均质量: 374.3927032
• 单一同位素质量: 374.09612297
• SMILES: n1(c(nc(n1)CC1CC1)c1nccnc1)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: Fc1ccc(cc1n1nc(nc1c1cnccn1)CC1CC1)S(=O)(=O)N
• InChI: InChI=1S/C16H15FN6O2S/c17-12-4-3-11(26(18,24)25)8-14(12)23-16(13-9-19-5-6-20-13)21-15(22-23)7-10-1-2-10/h3-6,8-10H,1-2,7H2,(H2,18,24,25)
• InChIKey: FGUOUKXXXYDYHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(cyclopropylmethyl)-5-(pyrazin-2-yl)-1H-1,2,4-triazol-1-yl]-4-fluorobenzene-1-sulfonamide
• IUPAC传统名: 3-[3-(cyclopropylmethyl)-5-(pyrazin-2-yl)-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide
• 别名: 3-[3-(cyclopropylmethyl)-5-pyrazin-2-yl-1H-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.744822
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5316846
• LogD (pH = 7.4): 1.5299184
• Log P: 1.5317081
• 摩尔折射率: 102.9826 cm^3
• 极化性: 36.58071 Å^3
• 极化表面积: 116.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.36
• 极化表面积: 116.65 Å^2
• 可自由旋转的化学键: 5