2-[5-(1-cyclopropyl-1H-pyrrol-2-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 624059
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nc(nn1CCc1ccccc1)CC(=O)N)c1n(C2CC2)ccc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1cccn1C1CC1)CCc1ccccc1
• InChI: InChI=1S/C19H21N5O/c20-17(25)13-18-21-19(16-7-4-11-23(16)15-8-9-15)24(22-18)12-10-14-5-2-1-3-6-14/h1-7,11,15H,8-10,12-13H2,(H2,20,25)
• InChIKey: PSGGVHHQBSZAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-cyclopropyl-1H-pyrrol-2-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(1-cyclopropylpyrrol-2-yl)-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(1-cyclopropyl-1H-pyrrol-2-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.028206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8480735
• LogD (pH = 7.4): 2.8480847
• Log P: 2.8480847
• 摩尔折射率: 118.1396 cm^3
• 极化性: 36.948803 Å^3
• 极化表面积: 78.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.01
• 极化表面积: 78.73 Å^2
• 可自由旋转的化学键: 7