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

• ChemBase编号: 670450
• 分子式: C25H33N5OS
• 平均质量: 451.62742
• 单一同位素质量: 451.2405817
• SMILES: c1(n(ncc1)C1CCN(Cc2nc(cs2)C(C)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1scc(n1)C(C)C)CCCc1ccccc1
• InChI: InChI=1S/C25H33N5OS/c1-19(2)22-18-32-25(27-22)17-29-15-12-21(13-16-29)30-23(11-14-26-30)28-24(31)10-6-9-20-7-4-3-5-8-20/h3-5,7-8,11,14,18-19,21H,6,9-10,12-13,15-17H2,1-2H3,(H,28,31)
• InChIKey: FUMSUGPRCMFEAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5923457
• LogD (pH = 7.4): 4.0910535
• Log P: 4.3097153
• 摩尔折射率: 141.3936 cm^3
• 极化性: 49.87001 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.78
• LOG S: -7.03
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8