3-phenoxy-N-{1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase编号: 321462
• 分子式: C20H22N6O3S
• 平均质量: 426.49208
• 单一同位素质量: 426.14740959
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2nsnc2)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1nsnc1)CCOc1ccccc1
• InChI: InChI=1S/C20H22N6O3S/c27-19(9-13-29-16-4-2-1-3-5-16)23-18-6-10-21-26(18)15-7-11-25(12-8-15)20(28)17-14-22-30-24-17/h1-6,10,14-15H,7-9,11-13H2,(H,23,27)
• InChIKey: UBMVJGLPTVUKSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenoxy-N-{1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide
• IUPAC传统名: 3-phenoxy-N-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}propanamide
• 别名: 3-phenoxy-N-{1-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.469342
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3581259
• LogD (pH = 7.4): 1.3581991
• Log P: 1.3582004
• 摩尔折射率: 124.5362 cm^3
• 极化性: 42.091194 Å^3
• 极化表面积: 102.24 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: 7
• 质子供体: 1
• Log P: 1.21
• LOG S: -5.5
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7