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

• ChemBase编号: 669449
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(cc([nH]n1)N)C(=O)NCC(N1CCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)N)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C17H23N5O/c18-16-11-14(20-21-16)17(23)19-12-15(13-7-3-1-4-8-13)22-9-5-2-6-10-22/h1,3-4,7-8,11,15H,2,5-6,9-10,12H2,(H,19,23)(H3,18,20,21)
• InChIKey: IQYQDYAEBXMVSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-(2-phenyl-2-piperidin-1-ylethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.784882
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.94496876
• LogD (pH = 7.4): 0.82821584
• Log P: 1.5360547
• 摩尔折射率: 91.7461 cm^3
• 极化性: 34.393517 Å^3
• 极化表面积: 87.04 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: 3
• Log P: 0.34
• LOG S: -3.09
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5