N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-{[(3S)-piperidin-3-yl]sulfamoyl}benzamide

• ChemBase编号: 704761
• 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]1CNCCC1)c1cc(C(=O)NCc2cn(nc2)C)ccc1
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)N[C@H]1CCCNC1
• InChI: InChI=1S/C17H23N5O3S/c1-22-12-13(10-20-22)9-19-17(23)14-4-2-6-16(8-14)26(24,25)21-15-5-3-7-18-11-15/h2,4,6,8,10,12,15,18,21H,3,5,7,9,11H2,1H3,(H,19,23)/t15-/m0/s1
• InChIKey: DKMZVUPWOWYGAH-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-{[(3S)-piperidin-3-yl]sulfamoyl}benzamide
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-3-{[(3S)-piperidin-3-yl]sulfamoyl}benzamide
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-{[(3S)-piperidin-3-ylamino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.919986
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8979359
• LogD (pH = 7.4): -1.4134215
• Log P: -0.18770155
• 摩尔折射率: 110.5393 cm^3
• 极化性: 38.486366 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: 0.3
• LOG S: -3.52
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 5