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

• ChemBase编号: 400649
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1cnn(c1)CCCC(=O)N(C1CCCC1)CC#Cc1ccccc1
• Canonical SMILES: O=C(N(C1CCCC1)CC#Cc1ccccc1)CCCn1cncn1
• InChI: InChI=1S/C20H24N4O/c25-20(13-7-14-23-17-21-16-22-23)24(19-11-4-5-12-19)15-6-10-18-8-2-1-3-9-18/h1-3,8-9,16-17,19H,4-5,7,11-15H2
• InChIKey: WASMMXFQTRUGCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9114268
• LogD (pH = 7.4): 2.9116688
• Log P: 2.9116719
• 摩尔折射率: 107.9478 cm^3
• 极化性: 37.318867 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.96
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 8