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

• ChemBase编号: 619233
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2scnc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1scnc1)C
• InChI: InChI=1S/C17H23N5O2S/c1-12(2)9-16(23)20-15-3-6-19-22(15)13-4-7-21(8-5-13)17(24)14-10-18-11-25-14/h3,6,10-13H,4-5,7-9H2,1-2H3,(H,20,23)
• InChIKey: RNFGKOYCBOFENZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5198145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0592588
• LogD (pH = 7.4): 1.0593367
• Log P: 1.059338
• 摩尔折射率: 108.2395 cm^3
• 极化性: 36.314167 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -5.08
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4