methyl 5-{4-[5-(2-methoxy-2-phenylacetamido)-1H-pyrazol-1-yl]piperidin-1-yl}-5-oxopentanoate

• ChemBase编号: 525438
• 分子式: C23H30N4O5
• 平均质量: 442.5081
• 单一同位素质量: 442.22162008
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCCC(=O)OC)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)CCCC(=O)OC
• InChI: InChI=1S/C23H30N4O5/c1-31-21(29)10-6-9-20(28)26-15-12-18(13-16-26)27-19(11-14-24-27)25-23(30)22(32-2)17-7-4-3-5-8-17/h3-5,7-8,11,14,18,22H,6,9-10,12-13,15-16H2,1-2H3,(H,25,30)
• InChIKey: AEVITCLHXBUSMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{4-[5-(2-methoxy-2-phenylacetamido)-1H-pyrazol-1-yl]piperidin-1-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{4-[5-(2-methoxy-2-phenylacetamido)pyrazol-1-yl]piperidin-1-yl}-5-oxopentanoate
• 别名: methyl 5-[4-(5-{[methoxy(phenyl)acetyl]amino}-1H-pyrazol-1-yl)-1-piperidinyl]-5-oxopentanoate

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): 1.1593711
• LogD (pH = 7.4): 1.1594381
• Log P: 1.159441
• 摩尔折射率: 129.8747 cm^3
• 极化性: 45.69157 Å^3
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.72
• LOG S: -5.07
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 8