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

• ChemBase编号: 548238
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(N)(C)C)CC1)NC(=O)c1ccccc1
• Canonical SMILES: O=C(C(N)(C)C)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c1-19(2,20)18(26)23-12-9-15(10-13-23)24-16(8-11-21-24)22-17(25)14-6-4-3-5-7-14/h3-8,11,15H,9-10,12-13,20H2,1-2H3,(H,22,25)
• InChIKey: VLJWDVMSCAFQMA-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}benzamide
• IUPAC传统名: N-{2-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: N-{1-[1-(2-methylalanyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 14.146092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8672363
• LogD (pH = 7.4): -0.3397166
• Log P: 0.9133824
• 摩尔折射率: 112.0374 cm^3
• 极化性: 38.330933 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.82
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4