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

• ChemBase编号: 549712
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)C)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)C)Cc1ccccc1
• InChI: InChI=1S/C21H25N5OS/c1-16-22-14-19(28-16)15-25-11-8-18(9-12-25)26-20(7-10-23-26)24-21(27)13-17-5-3-2-4-6-17/h2-7,10,14,18H,8-9,11-13,15H2,1H3,(H,24,27)
• InChIKey: JRFAEQQWWZSKPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.409969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2434568
• LogD (pH = 7.4): 1.5211873
• Log P: 2.2280233
• 摩尔折射率: 123.2965 cm^3
• 极化性: 42.508236 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -5.46
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6