2-{4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 432189
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1c([nH]nc1CCc1ccccc1)C1CCN(c2ncccn2)CC1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H22N6/c1-2-5-15(6-3-1)7-8-17-22-18(24-23-17)16-9-13-25(14-10-16)19-20-11-4-12-21-19/h1-6,11-12,16H,7-10,13-14H2,(H,22,23,24)
• InChIKey: SJWVRCWXLCVQSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2-{4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• Acid pKa: 10.470003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6550171
• LogD (pH = 7.4): 3.6574156
• Log P: 3.65781
• 摩尔折射率: 100.1426 cm^3
• 极化性: 36.717873 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.99
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5