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

• ChemBase编号: 652274
• 分子式: C19H20N6O3S
• 平均质量: 412.4655
• 单一同位素质量: 412.13175953
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2nsnc2)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1nsnc1
• InChI: InChI=1S/C19H20N6O3S/c1-28-16-5-3-2-4-14(16)18(26)22-17-6-9-20-25(17)13-7-10-24(11-8-13)19(27)15-12-21-29-23-15/h2-6,9,12-13H,7-8,10-11H2,1H3,(H,22,26)
• InChIKey: ONINNQSVZNPOOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.291686
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3007174
• LogD (pH = 7.4): 1.3007859
• Log P: 1.3007873
• 摩尔折射率: 121.0084 cm^3
• 极化性: 40.239323 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.81
• LOG S: -4.88
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 4