4-(4-methyl-1H-pyrazol-3-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 421670
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: C(=O)(N1CCC(c2n[nH]cc2C)CC1)Nc1cc(c2nc(ncc2)C)ccc1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)NC(=O)N1CCC(CC1)c1n[nH]cc1C
• InChI: InChI=1S/C21H24N6O/c1-14-13-23-26-20(14)16-7-10-27(11-8-16)21(28)25-18-5-3-4-17(12-18)19-6-9-22-15(2)24-19/h3-6,9,12-13,16H,7-8,10-11H2,1-2H3,(H,23,26)(H,25,28)
• InChIKey: SFKZHHGXJAEWSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-3-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-(4-methyl-1H-pyrazol-3-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperidine-1-carboxamide
• 别名: 4-(4-methyl-1H-pyrazol-3-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.198572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3535883
• LogD (pH = 7.4): 3.3552825
• Log P: 3.3553047
• 摩尔折射率: 110.5603 cm^3
• 极化性: 42.07099 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.35
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3