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

• ChemBase编号: 544594
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H24N6O/c1-13(2)16-11-17(24(3)23-16)19(26)22-15-6-9-25(10-7-15)18-14(12-20)5-4-8-21-18/h4-5,8,11,13,15H,6-7,9-10H2,1-3H3,(H,22,26)
• InChIKey: PCTTWMWXYINBFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.536848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9201187
• LogD (pH = 7.4): 1.9211106
• Log P: 1.9211233
• 摩尔折射率: 112.4347 cm^3
• 极化性: 37.343258 Å^3
• 极化表面积: 86.84 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.4
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 4