N-{1-[1-(3-aminopropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-phenylmethanesulfonamide

• ChemBase编号: 327991
• 分子式: C18H25N5O3S
• 平均质量: 391.4878
• 单一同位素质量: 391.16781069
• SMILES: c1(NS(=O)(=O)Cc2ccccc2)n(ncc1)C1CCN(C(=O)CCN)CC1
• Canonical SMILES: NCCC(=O)N1CCC(CC1)n1nccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C18H25N5O3S/c19-10-6-18(24)22-12-8-16(9-13-22)23-17(7-11-20-23)21-27(25,26)14-15-4-2-1-3-5-15/h1-5,7,11,16,21H,6,8-10,12-14,19H2
• InChIKey: QOWZHCZIUGPBKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.543172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6272078
• LogD (pH = 7.4): -2.4026525
• Log P: -0.84386593
• 摩尔折射率: 113.4157 cm^3
• 极化性: 40.64144 Å^3
• 极化表面积: 110.32 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: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.81
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 6