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

• ChemBase编号: 341925
• 分子式: C25H34N6O
• 平均质量: 434.57706
• 单一同位素质量: 434.27940974
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(Cc3nc([nH]c3)CCCC)CCCC2)cc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C25H34N6O/c1-4-5-9-24-26-16-21(27-24)17-30-14-7-6-8-23(30)25(32)28-20-10-12-22(13-11-20)31-19(3)15-18(2)29-31/h10-13,15-16,23H,4-9,14,17H2,1-3H3,(H,26,27)(H,28,32)
• InChIKey: TXQWDXKEEKAXAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.252875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6639707
• LogD (pH = 7.4): 3.8868897
• Log P: 3.98174
• 摩尔折射率: 129.655 cm^3
• 极化性: 49.51357 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.78
• LOG S: -6.5
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6