N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide

• ChemBase编号: 716137
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(N[C@@H]1CCNC1)c1cc(C(=O)NCc2n(nc(c2)C)C)ccc1
• Canonical SMILES: Cc1nn(c(c1)CNC(=O)c1cccc(c1)S(=O)(=O)N[C@H]1CNCC1)C
• InChI: InChI=1S/C17H23N5O3S/c1-12-8-15(22(2)20-12)11-19-17(23)13-4-3-5-16(9-13)26(24,25)21-14-6-7-18-10-14/h3-5,8-9,14,18,21H,6-7,10-11H2,1-2H3,(H,19,23)/t14-/m1/s1
• InChIKey: BXFBTLDITGUNJP-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-{[(3R)-pyrrolidin-3-ylamino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 10.143847
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.538964
• LogD (pH = 7.4): -2.651064
• Log P: -0.8329964
• 摩尔折射率: 110.3637 cm^3
• 极化性: 38.409523 Å^3
• 极化表面积: 105.12 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: 5
• 质子供体: 3
• Log P: 0.32
• LOG S: -3.54
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 5