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

• ChemBase编号: 750070
• 分子式: C23H26N6O2S
• 平均质量: 450.55654
• 单一同位素质量: 450.1837951
• SMILES: c12n(c(c(n1)C)CN1CCC(n3c(NC(=O)c4c(OC)cccc4)ccn3)CC1)ccs2
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C23H26N6O2S/c1-16-19(28-13-14-32-23(28)25-16)15-27-11-8-17(9-12-27)29-21(7-10-24-29)26-22(30)18-5-3-4-6-20(18)31-2/h3-7,10,13-14,17H,8-9,11-12,15H2,1-2H3,(H,26,30)
• InChIKey: ASPZRUIJWIGFTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.291689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13706027
• LogD (pH = 7.4): 1.5709453
• Log P: 2.0472658
• 摩尔折射率: 148.1985 cm^3
• 极化性: 47.053238 Å^3
• 极化表面积: 76.69 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: 7
• 质子供体: 1
• Log P: 2.31
• LOG S: -5.49
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 5