4-cyano-4-phenyl-N-[1-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 508317
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(NC(=O)N2CCC(C#N)(CC2)c2ccccc2)n(ncc1)C(C)C
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)Nc1ccnn1C(C)C)c1ccccc1
• InChI: InChI=1S/C19H23N5O/c1-15(2)24-17(8-11-21-24)22-18(25)23-12-9-19(14-20,10-13-23)16-6-4-3-5-7-16/h3-8,11,15H,9-10,12-13H2,1-2H3,(H,22,25)
• InChIKey: MLHVAIVHMUETRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-4-phenyl-N-[1-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: 4-cyano-N-(2-isopropylpyrazol-3-yl)-4-phenylpiperidine-1-carboxamide
• 别名: 4-cyano-N-(1-isopropyl-1H-pyrazol-5-yl)-4-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.219622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.436112
• LogD (pH = 7.4): 2.4361732
• Log P: 2.4361746
• 摩尔折射率: 108.6724 cm^3
• 极化性: 36.511963 Å^3
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.67
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 3