N-[4-({[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamoyl}methyl)phenyl]butanamide

• ChemBase编号: 767718
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(ncn[nH]1)C(NC(=O)Cc1ccc(NC(=O)CCC)cc1)C
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C16H21N5O2/c1-3-4-14(22)20-13-7-5-12(6-8-13)9-15(23)19-11(2)16-17-10-18-21-16/h5-8,10-11H,3-4,9H2,1-2H3,(H,19,23)(H,20,22)(H,17,18,21)
• InChIKey: VZRLIWQYNVHOIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamoyl}methyl)phenyl]butanamide
• IUPAC传统名: N-[4-({[1-(2H-1,2,4-triazol-3-yl)ethyl]carbamoyl}methyl)phenyl]butanamide
• 别名: N-[4-(2-oxo-2-{[1-(1H-1,2,4-triazol-5-yl)ethyl]amino}ethyl)phenyl]butanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.22363
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3937517
• LogD (pH = 7.4): 1.3354666
• Log P: 1.3946106
• 摩尔折射率: 89.4704 cm^3
• 极化性: 33.001095 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.68
• LOG S: -2.08
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7