N-[1-(4-fluorophenyl)piperidin-4-yl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 548710
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NC1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H21FN4O2/c22-15-3-5-17(6-4-15)26-11-9-16(10-12-26)23-21(28)20-13-19(24-25-20)14-1-7-18(27)8-2-14/h1-8,13,16,27H,9-12H2,(H,23,28)(H,24,25)
• InChIKey: YWZXNPGDZHLXEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)piperidin-4-yl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)piperidin-4-yl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(4-fluorophenyl)-4-piperidinyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.148213
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9960215
• LogD (pH = 7.4): 3.0533974
• Log P: 3.0618858
• 摩尔折射率: 106.5091 cm^3
• 极化性: 40.3927 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.68
• LOG S: -2.83
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4