N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide

• ChemBase编号: 364044
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)NCC(N1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCCC1)CNC(=O)c1n[nH]c2c1COCC2
• InChI: InChI=1S/C20H25FN4O2/c21-15-6-4-14(5-7-15)18(25-9-2-1-3-10-25)12-22-20(26)19-16-13-27-11-8-17(16)23-24-19/h4-7,18H,1-3,8-13H2,(H,22,26)(H,23,24)
• InChIKey: MDAFAUHTVMNJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• 别名: N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.676068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26862139
• LogD (pH = 7.4): 1.839068
• Log P: 1.9800096
• 摩尔折射率: 102.8734 cm^3
• 极化性: 38.351326 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.37
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5