N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 566351
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC(c1n(cnn1)C1CCCC1)C
• Canonical SMILES: CC(c1nncn1C1CCCC1)NC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C17H25N5OS/c1-10(2)17-20-11(3)14(24-17)16(23)19-12(4)15-21-18-9-22(15)13-7-5-6-8-13/h9-10,12-13H,5-8H2,1-4H3,(H,19,23)
• InChIKey: GMVLJTLLBZIOEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.810187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2024493
• LogD (pH = 7.4): 2.2026093
• Log P: 2.2026114
• 摩尔折射率: 96.1736 cm^3
• 极化性: 35.807194 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.24
• LOG S: -3.65
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5