N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-fluoro-5-sulfamoylbenzamide

• ChemBase编号: 359027
• 分子式: C17H21FN4O3S
• 平均质量: 380.4370432
• 单一同位素质量: 380.13183977
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2(Cn3nc(cc3C)C)CC2)c(cc1)F)N
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2cc(ccc2F)S(=O)(=O)N)CC1
• InChI: InChI=1S/C17H21FN4O3S/c1-11-7-12(2)22(21-11)10-17(5-6-17)9-20-16(23)14-8-13(26(19,24)25)3-4-15(14)18/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,20,23)(H2,19,24,25)
• InChIKey: RTRBULZQCRKHCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-fluoro-5-sulfamoylbenzamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-fluoro-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.551618
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9216589
• LogD (pH = 7.4): 0.92197484
• Log P: 0.9247163
• 摩尔折射率: 106.9635 cm^3
• 极化性: 36.626072 Å^3
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.89
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 6