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

• ChemBase编号: 636317
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)C)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)C
• InChI: InChI=1S/C15H21N5OS/c1-11(21)18-15-3-6-17-20(15)13-4-7-19(8-5-13)10-14-9-16-12(2)22-14/h3,6,9,13H,4-5,7-8,10H2,1-2H3,(H,18,21)
• InChIKey: ATXSRRWHDNGOTI-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)acetamide
• IUPAC传统名: N-(2-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}pyrazol-3-yl)acetamide
• 别名: N-(1-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.613116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0779877
• LogD (pH = 7.4): -0.31332147
• Log P: 0.39368343
• 摩尔折射率: 98.5746 cm^3
• 极化性: 32.9453 Å^3
• 极化表面积: 63.05 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: 0.37
• LOG S: -3.55
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4