N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 754045
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C21H20N6O2/c22-13-15-2-1-9-23-20(15)27-10-7-16(8-11-27)24-21(29)19-12-18(25-26-19)14-3-5-17(28)6-4-14/h1-6,9,12,16,28H,7-8,10-11H2,(H,24,29)(H,25,26)
• InChIKey: SDZXJBFJAJTRKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.148202
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.1510186
• LogD (pH = 7.4): 2.1444569
• Log P: 2.1520653
• 摩尔折射率: 110.1709 cm^3
• 极化性: 41.67385 Å^3
• 极化表面积: 117.93 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: 5
• 质子供体: 3
• Log P: 0.65
• LOG S: -2.27
• 极化表面积: 117.93 Å^2
• 可自由旋转的化学键: 4