N-{1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

• ChemBase编号: 637428
• 分子式: C23H26N6OS
• 平均质量: 434.55714
• 单一同位素质量: 434.18888048
• SMILES: c12n(c(c(n1)C)CN1CCC(n3c(NC(=O)Cc4ccccc4)ccn3)CC1)ccs2
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1c(C)nc2n1ccs2)Cc1ccccc1
• InChI: InChI=1S/C23H26N6OS/c1-17-20(28-13-14-31-23(28)25-17)16-27-11-8-19(9-12-27)29-21(7-10-24-29)26-22(30)15-18-5-3-2-4-6-18/h2-7,10,13-14,19H,8-9,11-12,15-16H2,1H3,(H,26,30)
• InChIKey: XDFVUUMIJDJOAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide
• IUPAC传统名: N-{2-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]pyrazol-3-yl}-2-phenylacetamide
• 别名: N-(1-{1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.409968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.19917255E-4
• LogD (pH = 7.4): 1.708122
• Log P: 2.1851025
• 摩尔折射率: 145.7867 cm^3
• 极化性: 46.381813 Å^3
• 极化表面积: 67.46 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: 2.34
• LOG S: -6.13
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 6