N-(1-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide

• ChemBase编号: 686667
• 分子式: C25H34N6O
• 平均质量: 434.57706
• 单一同位素质量: 434.27940974
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]c(nc2C)CC)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1)C
• InChI: InChI=1S/C25H34N6O/c1-3-23-27-19(2)22(28-23)18-30-16-13-21(14-17-30)31-24(12-15-26-31)29-25(32)11-7-10-20-8-5-4-6-9-20/h4-6,8-9,12,15,21H,3,7,10-11,13-14,16-18H2,1-2H3,(H,27,28)(H,29,32)
• InChIKey: SWTMUZDHDXGUMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide
• IUPAC传统名: N-(2-{1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-4-phenylbutanamide
• 别名: N-(1-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.478435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16319665
• LogD (pH = 7.4): 2.3225546
• Log P: 2.9593656
• 摩尔折射率: 139.5567 cm^3
• 极化性: 48.83989 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.85
• LOG S: -6.43
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 8