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

• ChemBase编号: 442761
• 分子式: C15H16ClN7O3
• 平均质量: 377.78564
• 单一同位素质量: 377.10031509
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C15H16ClN7O3/c1-8(14-20-22-23-21-14)17-15(24)12-5-9(18-19-12)7-26-13-4-3-10(25-2)6-11(13)16/h3-6,8H,7H2,1-2H3,(H,17,24)(H,18,19)(H,20,21,22,23)
• InChIKey: AVOKAUWQXBCYPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.04604
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.05315684
• LogD (pH = 7.4): -0.31945553
• Log P: 1.2929665
• 摩尔折射率: 96.2639 cm^3
• 极化性: 35.02834 Å^3
• 极化表面积: 130.7 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: 3
• Log P: 0.1
• LOG S: -3.35
• 极化表面积: 130.7 Å^2
• 可自由旋转的化学键: 7