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

• ChemBase编号: 581663
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCc2c(ncs2)C)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CCc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C23H27N5O2S/c1-17-20(31-16-24-17)7-8-23(30)27-13-10-19(11-14-27)28-21(9-12-25-28)26-22(29)15-18-5-3-2-4-6-18/h2-6,9,12,16,19H,7-8,10-11,13-15H2,1H3,(H,26,29)
• InChIKey: CBWQRRONUGEJER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.409965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.017251
• LogD (pH = 7.4): 2.0176528
• Log P: 2.0176585
• 摩尔折射率: 132.5828 cm^3
• 极化性: 45.96758 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 0.77
• LOG S: -6.4
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7