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

• ChemBase编号: 419010
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(nc(nn1CCc1ccccc1)CC(=O)N)c1cnc(nc1)C1CC1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1cnc(nc1)C1CC1)CCc1ccccc1
• InChI: InChI=1S/C19H20N6O/c20-16(26)10-17-23-19(15-11-21-18(22-12-15)14-6-7-14)25(24-17)9-8-13-4-2-1-3-5-13/h1-5,11-12,14H,6-10H2,(H2,20,26)
• InChIKey: VXQRZVVJIZKBIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.578827
• LogD (pH = 7.4): 2.5788515
• Log P: 2.5788517
• 摩尔折射率: 120.0833 cm^3
• 极化性: 37.47132 Å^3
• 极化表面积: 99.58 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.89
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 7