N-cyclobutyl-3-{methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 820965
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCC2)ccc1)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(S(=O)(=O)c1cccc(c1)C(=O)NC1CCC1)C
• InChI: InChI=1S/C18H24N4O3S/c1-21-13-14(12-19-21)9-10-22(2)26(24,25)17-8-3-5-15(11-17)18(23)20-16-6-4-7-16/h3,5,8,11-13,16H,4,6-7,9-10H2,1-2H3,(H,20,23)
• InChIKey: YJYSVIHQEGPOSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-{methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclobutyl-3-{methyl[2-(1-methylpyrazol-4-yl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclobutyl-3-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.11411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4519706
• LogD (pH = 7.4): 1.4520713
• Log P: 1.4520726
• 摩尔折射率: 112.0676 cm^3
• 极化性: 38.792114 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 1.54
• LOG S: -3.26
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6