N-(1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

• ChemBase编号: 377923
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)C)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)C)CCOc1ccccc1
• InChI: InChI=1S/C22H28N6O2/c1-26-16-18(15-24-26)17-27-12-8-19(9-13-27)28-21(7-11-23-28)25-22(29)10-14-30-20-5-3-2-4-6-20/h2-7,11,15-16,19H,8-10,12-14,17H2,1H3,(H,25,29)
• InChIKey: JDUPJAYFLHFDPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.469346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7600176
• LogD (pH = 7.4): 0.99822235
• Log P: 1.6611629
• 摩尔折射率: 138.7063 cm^3
• 极化性: 44.06338 Å^3
• 极化表面积: 77.21 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: 7
• 质子供体: 1
• Log P: 1.56
• LOG S: -5.12
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 8