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

• ChemBase编号: 493207
• 分子式: C22H25N5O3S
• 平均质量: 439.5306
• 单一同位素质量: 439.16781069
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)C(c4ccccc4)OC)ccn3)CC2)c(ncs1)C
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1scnc1C
• InChI: InChI=1S/C22H25N5O3S/c1-15-20(31-14-23-15)22(29)26-12-9-17(10-13-26)27-18(8-11-24-27)25-21(28)19(30-2)16-6-4-3-5-7-16/h3-8,11,14,17,19H,9-10,12-13H2,1-2H3,(H,25,28)
• InChIKey: ZFMFJTQOHVRBKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide
• IUPAC传统名: 2-methoxy-N-{2-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2-phenylacetamide
• 别名: 2-methoxy-N-(1-{1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-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): 1.5208086
• LogD (pH = 7.4): 1.5208893
• Log P: 1.5208924
• 摩尔折射率: 129.8658 cm^3
• 极化性: 44.65349 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -5.57
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5