1-(4-carbamoyl-1,3-thiazol-2-yl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 656777
• 分子式: C19H20N6O2S
• 平均质量: 396.4661
• 单一同位素质量: 396.13684491
• SMILES: c1(nc(cs1)C(=O)N)N1CC(C(=O)Nc2ccc(c3[nH]ncc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1scc(n1)C(=O)N)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C19H20N6O2S/c20-17(26)16-11-28-19(23-16)25-9-1-2-13(10-25)18(27)22-14-5-3-12(4-6-14)15-7-8-21-24-15/h3-8,11,13H,1-2,9-10H2,(H2,20,26)(H,21,24)(H,22,27)
• InChIKey: PHTLEXMBODNYIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-carbamoyl-1,3-thiazol-2-yl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(4-carbamoyl-1,3-thiazol-2-yl)-N-[4-(2H-pyrazol-3-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[4-(aminocarbonyl)-1,3-thiazol-2-yl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.099712
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1953838
• LogD (pH = 7.4): 2.195543
• Log P: 2.1955535
• 摩尔折射率: 109.081 cm^3
• 极化性: 40.96046 Å^3
• 极化表面积: 117.0 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: 4
• 质子供体: 3
• Log P: 0.54
• LOG S: -2.54
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 5