N-[2-(2-chlorophenoxy)ethyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 512491
• 分子式: C16H15ClN6O3
• 平均质量: 374.7817
• 单一同位素质量: 374.08941605
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCCOc1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCCOc1ccccc1Cl
• InChI: InChI=1S/C16H15ClN6O3/c17-12-3-1-2-4-13(12)26-6-5-19-15(24)11-7-20-14(22-16(11)25)8-23-10-18-9-21-23/h1-4,7,9-10H,5-6,8H2,(H,19,24)(H,20,22,25)
• InChIKey: VKJFYVPDTLQIFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenoxy)ethyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenoxy)ethyl]-4-hydroxy-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-[2-(2-chlorophenoxy)ethyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.778276
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9985893
• LogD (pH = 7.4): 1.9986258
• Log P: 1.9988049
• 摩尔折射率: 106.5496 cm^3
• 极化性: 35.2566 Å^3
• 极化表面积: 115.05 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: 7
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.73
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 7