5-(2-chloro-4-methoxyphenoxymethyl)-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 785817
• 分子式: C16H17ClN6O3
• 平均质量: 376.79758
• 单一同位素质量: 376.10506611
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCCn1nncc1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NCCn1nncc1
• InChI: InChI=1S/C16H17ClN6O3/c1-25-12-2-3-15(13(17)9-12)26-10-11-8-14(21-20-11)16(24)18-4-6-23-7-5-19-22-23/h2-3,5,7-9H,4,6,10H2,1H3,(H,18,24)(H,20,21)
• InChIKey: VDDARWKLPXIMND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[2-(1,2,3-triazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.112668
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5193658
• LogD (pH = 7.4): 1.5113479
• Log P: 1.519478
• 摩尔折射率: 106.9192 cm^3
• 极化性: 35.840015 Å^3
• 极化表面积: 106.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.33
• 极化表面积: 106.95 Å^2
• 可自由旋转的化学键: 8