N-[1-(propan-2-yl)-1H-pyrazol-4-yl]-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 420518
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: C(=O)(N1C(CCc2ncccc2)CCCC1)Nc1cn(nc1)C(C)C
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)Nc1cnn(c1)C(C)C
• InChI: InChI=1S/C19H27N5O/c1-15(2)24-14-17(13-21-24)22-19(25)23-12-6-4-8-18(23)10-9-16-7-3-5-11-20-16/h3,5,7,11,13-15,18H,4,6,8-10,12H2,1-2H3,(H,22,25)
• InChIKey: IIPMPINIGMXTKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(propan-2-yl)-1H-pyrazol-4-yl]-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(1-isopropylpyrazol-4-yl)-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(1-isopropyl-1H-pyrazol-4-yl)-2-(2-pyridin-2-ylethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.29737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5027168
• LogD (pH = 7.4): 2.549401
• Log P: 2.5500855
• 摩尔折射率: 110.662 cm^3
• 极化性: 37.612137 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.26
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5