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

• ChemBase编号: 436905
• 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)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1nsnc1
• InChI: InChI=1S/C20H22N6O3S/c1-29-18(14-5-3-2-4-6-14)19(27)23-17-7-10-21-26(17)15-8-11-25(12-9-15)20(28)16-13-22-30-24-16/h2-7,10,13,15,18H,8-9,11-12H2,1H3,(H,23,27)
• InChIKey: DLOIRGXETQSALP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3665222
• LogD (pH = 7.4): 1.3665891
• Log P: 1.3665919
• 摩尔折射率: 124.686 cm^3
• 极化性: 42.099434 Å^3
• 极化表面积: 102.24 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: 7
• 质子供体: 1
• Log P: 0.64
• LOG S: -4.84
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5