N-(1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenylpropanamide

• ChemBase编号: 624523
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: c1(n(ncc1)C1CCN(Cc2n(ccn2)CC)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)n1nccc1NC(=O)CCc1ccccc1
• InChI: InChI=1S/C23H30N6O/c1-2-28-17-14-24-22(28)18-27-15-11-20(12-16-27)29-21(10-13-25-29)26-23(30)9-8-19-6-4-3-5-7-19/h3-7,10,13-14,17,20H,2,8-9,11-12,15-16,18H2,1H3,(H,26,30)
• InChIKey: XAOTWLAZZLEMFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.518041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83439267
• LogD (pH = 7.4): 2.133555
• Log P: 2.2934754
• 摩尔折射率: 130.3914 cm^3
• 极化性: 45.22907 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -5.7
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7