N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-2-carboxamide

• ChemBase编号: 849468
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(Cc3cn(nc3)C)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1Cc1cnn(c1)C)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H28N6O/c1-16-12-17(2)28(25-16)20-9-7-19(8-10-20)24-22(29)21-6-4-5-11-27(21)15-18-13-23-26(3)14-18/h7-10,12-14,21H,4-6,11,15H2,1-3H3,(H,24,29)
• InChIKey: SKPHDOFEKJYABB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.382804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3437839
• LogD (pH = 7.4): 2.6206305
• Log P: 2.7338603
• 摩尔折射率: 127.8562 cm^3
• 极化性: 43.97387 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.21
• LOG S: -5.04
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5