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

• ChemBase编号: 399763
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(n2c(NC(=O)CCCc3ccccc3)ccn2)CC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1csc(n1)C)CCCc1ccccc1
• InChI: InChI=1S/C23H27N5O2S/c1-17-25-20(16-31-17)23(30)27-14-11-19(12-15-27)28-21(10-13-24-28)26-22(29)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10,13,16,19H,5,8-9,11-12,14-15H2,1H3,(H,26,29)
• InChIKey: VFWYDSCOHFZITL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7270894
• LogD (pH = 7.4): 2.727166
• Log P: 2.7271671
• 摩尔折射率: 132.6715 cm^3
• 极化性: 45.772873 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -7.27
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7