3-{4-[5-(2-methoxy-2-phenylacetamido)-1H-pyrazol-1-yl]piperidin-1-yl}propanamide

• ChemBase编号: 617535
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(n(ncc1)C1CCN(CCC(=O)N)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)CCC(=O)N
• InChI: InChI=1S/C20H27N5O3/c1-28-19(15-5-3-2-4-6-15)20(27)23-18-7-11-22-25(18)16-8-12-24(13-9-16)14-10-17(21)26/h2-7,11,16,19H,8-10,12-14H2,1H3,(H2,21,26)(H,23,27)
• InChIKey: PKGTZDRIKSMJPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[5-(2-methoxy-2-phenylacetamido)-1H-pyrazol-1-yl]piperidin-1-yl}propanamide
• IUPAC传统名: 3-{4-[5-(2-methoxy-2-phenylacetamido)pyrazol-1-yl]piperidin-1-yl}propanamide
• 别名: 3-[4-(5-{[methoxy(phenyl)acetyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.707475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7797623
• LogD (pH = 7.4): -1.1901474
• Log P: 0.42527467
• 摩尔折射率: 117.9463 cm^3
• 极化性: 40.816505 Å^3
• 极化表面积: 102.48 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: 5
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.45
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 8