N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 381008
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(nc(sc1)CCC)C(=O)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C18H21N5OS/c1-2-6-17-21-16(11-25-17)18(24)22-15(14-7-4-3-5-8-14)9-10-23-13-19-12-20-23/h3-5,7-8,11-13,15H,2,6,9-10H2,1H3,(H,22,24)
• InChIKey: PUPZDJGMBDNJKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.70048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7473886
• LogD (pH = 7.4): 2.7476325
• Log P: 2.7476358
• 摩尔折射率: 109.8528 cm^3
• 极化性: 37.04746 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.79
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8