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

• ChemBase编号: 352772
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(n2c(NC(=O)C(C)(C)C)ccn2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C18H25N5O2S/c1-12-20-14(11-26-12)16(24)22-9-6-13(7-10-22)23-15(5-8-19-23)21-17(25)18(2,3)4/h5,8,11,13H,6-7,9-10H2,1-4H3,(H,21,25)
• InChIKey: XQBQORWUNJKMLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3784485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8031496
• LogD (pH = 7.4): 1.803225
• Log P: 1.8032265
• 摩尔折射率: 112.45 cm^3
• 极化性: 38.06196 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -5.63
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4