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

• ChemBase编号: 610463
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)C)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)C)C
• InChI: InChI=1S/C18H27N5OS/c1-13(2)10-18(24)21-17-4-7-20-23(17)15-5-8-22(9-6-15)12-16-11-19-14(3)25-16/h4,7,11,13,15H,5-6,8-10,12H2,1-3H3,(H,21,24)
• InChIKey: OGQJZQPPHBXWDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.519819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6457767
• LogD (pH = 7.4): 1.1188794
• Log P: 1.825807
• 摩尔折射率: 112.3511 cm^3
• 极化性: 38.452293 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: 1.83
• LOG S: -4.76
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5