3-phenyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 651031
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C22H25N5O/c28-22(19-15-25-26-21(19)17-8-3-1-4-9-17)24-16-20(18-10-7-11-23-14-18)27-12-5-2-6-13-27/h1,3-4,7-11,14-15,20H,2,5-6,12-13,16H2,(H,24,28)(H,25,26)
• InChIKey: TXVQKBVBAPVMDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-phenyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-phenyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.941933
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6186072
• LogD (pH = 7.4): 2.3294973
• Log P: 2.8204002
• 摩尔折射率: 110.7717 cm^3
• 极化性: 43.326427 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -2.1
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6