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

• ChemBase编号: 633505
• 分子式: C24H30N6O
• 平均质量: 418.5346
• 单一同位素质量: 418.24810961
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(Cc3cnc(nc3)CC)CC2)cc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H30N6O/c1-4-23-25-14-19(15-26-23)16-29-11-9-20(10-12-29)24(31)27-21-5-7-22(8-6-21)30-18(3)13-17(2)28-30/h5-8,13-15,20H,4,9-12,16H2,1-3H3,(H,27,31)
• InChIKey: KAUHJCPWWQWSJV-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-[(2-ethylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[(2-ethylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(2-ethyl-5-pyrimidinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7809428
• LogD (pH = 7.4): 2.5121136
• Log P: 3.035387
• 摩尔折射率: 125.2784 cm^3
• 极化性: 47.22484 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.81
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5