N-{1-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-phenylmethanesulfonamide

• ChemBase编号: 421142
• 分子式: C19H27N5O3S
• 平均质量: 405.51438
• 单一同位素质量: 405.18346075
• SMILES: c1(NS(=O)(=O)Cc2ccccc2)n(ncc1)C1CCN(C(=O)C(N)(C)C)CC1
• Canonical SMILES: O=C(C(N)(C)C)N1CCC(CC1)n1nccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C19H27N5O3S/c1-19(2,20)18(25)23-12-9-16(10-13-23)24-17(8-11-21-24)22-28(26,27)14-15-6-4-3-5-7-15/h3-8,11,16,22H,9-10,12-14,20H2,1-2H3
• InChIKey: JWEBRCKPONLLSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{2-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]pyrazol-3-yl}-1-phenylmethanesulfonamide
• 别名: N-{1-[1-(2-methylalanyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.531854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7093263
• LogD (pH = 7.4): -1.1813626
• Log P: -0.044990107
• 摩尔折射率: 117.9235 cm^3
• 极化性: 42.47708 Å^3
• 极化表面积: 110.32 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: 2
• Log P: 1.41
• LOG S: -3.36
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 5