2-methoxy-N-(1-{1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 492664
• 分子式: C24H30N6O3
• 平均质量: 450.5334
• 单一同位素质量: 450.23793885
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCn2nccc2C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)Nc1ccnn1C1CCN(CC1)C(=O)CCn1nccc1C)c1ccccc1
• InChI: InChI=1S/C24H30N6O3/c1-18-8-13-25-29(18)17-12-22(31)28-15-10-20(11-16-28)30-21(9-14-26-30)27-24(32)23(33-2)19-6-4-3-5-7-19/h3-9,13-14,20,23H,10-12,15-17H2,1-2H3,(H,27,32)
• InChIKey: VHWWEQVWCZIICQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2826703
• LogD (pH = 7.4): 1.2831168
• Log P: 1.2831246
• 摩尔折射率: 147.8627 cm^3
• 极化性: 47.538677 Å^3
• 极化表面积: 94.28 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: 0.74
• LOG S: -5.63
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 7