2-phenyl-N-[1-(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 838323
• 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[nH]c(c2)C(C)C)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1n[nH]c(c1)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C23H30N6O/c1-17(2)21-15-19(26-27-21)16-28-12-9-20(10-13-28)29-22(8-11-24-29)25-23(30)14-18-6-4-3-5-7-18/h3-8,11,15,17,20H,9-10,12-14,16H2,1-2H3,(H,25,30)(H,26,27)
• InChIKey: UOIPLOQJNZMPQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-[1-(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: N-(2-{1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• 别名: N-(1-{1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.342538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1808861
• LogD (pH = 7.4): 2.6100192
• Log P: 2.7864387
• 摩尔折射率: 131.1738 cm^3
• 极化性: 45.22218 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.36
• LOG S: -6.04
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6