3-(1-methyl-1H-pyrrol-2-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 761338
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H21N7O/c1-24-9-3-6-16(24)14-11-15(23-22-14)17(26)21-13-5-2-10-25(12-13)18-19-7-4-8-20-18/h3-4,6-9,11,13H,2,5,10,12H2,1H3,(H,21,26)(H,22,23)
• InChIKey: CFAFUDOCJUBTIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(1-methylpyrrol-2-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-(1-methyl-1H-pyrrol-2-yl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.5
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 0.87

JChem

• 摩尔折射率: 100.2343 cm^3
• 极化性: 37.812893 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.372621
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6567502
• LogD (pH = 7.4): 1.6544737
• Log P: 1.6589892