N-{1-[1-(dimethylsulfamoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide

• ChemBase编号: 330400
• 分子式: C20H29N5O3S
• 平均质量: 419.54096
• 单一同位素质量: 419.19911081
• SMILES: S(=O)(=O)(N1CCC(n2c(NC(=O)CCCc3ccccc3)ccn2)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1)C
• InChI: InChI=1S/C20H29N5O3S/c1-23(2)29(27,28)24-15-12-18(13-16-24)25-19(11-14-21-25)22-20(26)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11,14,18H,6,9-10,12-13,15-16H2,1-2H3,(H,22,26)
• InChIKey: ZSTCEUSTIZHXNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(dimethylsulfamoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide
• IUPAC传统名: N-{2-[1-(dimethylsulfamoyl)piperidin-4-yl]pyrazol-3-yl}-4-phenylbutanamide
• 别名: N-(1-{1-[(dimethylamino)sulfonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.52588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1915454
• LogD (pH = 7.4): 1.1916201
• Log P: 1.1916214
• 摩尔折射率: 124.893 cm^3
• 极化性: 44.313705 Å^3
• 极化表面积: 87.54 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: 7
• 质子供体: 1
• Log P: 1.12
• LOG S: -6.52
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6