N,1-dimethyl-N-{2-phenyl-1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]ethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 589176
• 分子式: C22H26N6O2S
• 平均质量: 438.54584
• 单一同位素质量: 438.1837951
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3nsnc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)C(=O)c1nsnc1)Cc1ccccc1)C
• InChI: InChI=1S/C22H26N6O2S/c1-26-11-10-18(24-26)21(29)27(2)20(14-16-6-4-3-5-7-16)17-8-12-28(13-9-17)22(30)19-15-23-31-25-19/h3-7,10-11,15,17,20H,8-9,12-14H2,1-2H3
• InChIKey: UWYPIKSDZAFZJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4946263
• LogD (pH = 7.4): 2.4946277
• Log P: 2.4946277
• 摩尔折射率: 132.114 cm^3
• 极化性: 44.77308 Å^3
• 极化表面积: 84.22 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: 6
• 质子供体: 0
• Log P: 1.34
• LOG S: -4.1
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6