3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)azetidine-1-carboxamide

• ChemBase编号: 470359
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: n1(C2CN(C(=O)Nc3nc(ns3)c3ccccc3)C2)nc(cc1C)C
• Canonical SMILES: O=C(N1CC(C1)n1nc(cc1C)C)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N6OS/c1-11-8-12(2)23(20-11)14-9-22(10-14)17(24)19-16-18-15(21-25-16)13-6-4-3-5-7-13/h3-8,14H,9-10H2,1-2H3,(H,18,19,21,24)
• InChIKey: VIXDGZAMMQHSDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)azetidine-1-carboxamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)azetidine-1-carboxamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.21325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1336472
• LogD (pH = 7.4): 3.135673
• Log P: 3.136351
• 摩尔折射率: 119.732 cm^3
• 极化性: 36.45148 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.2
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3