N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 425463
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: C(=O)(N(C1CCCC1)CC#Cc1ccccc1)c1ccc(n2cnnc2)cc1
• Canonical SMILES: O=C(N(C1CCCC1)CC#Cc1ccccc1)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C23H22N4O/c28-23(20-12-14-21(15-13-20)26-17-24-25-18-26)27(22-10-4-5-11-22)16-6-9-19-7-2-1-3-8-19/h1-3,7-8,12-15,17-18,22H,4-5,10-11,16H2
• InChIKey: YDKKICXZALNSRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6268342
• LogD (pH = 7.4): 3.6269684
• Log P: 3.62697
• 摩尔折射率: 119.7521 cm^3
• 极化性: 41.866356 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.91
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6