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

• ChemBase编号: 439407
• 分子式: C15H17N7O3
• 平均质量: 343.34058
• 单一同位素质量: 343.13928744
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C15H17N7O3/c1-9(14-19-21-22-20-14)16-15(23)13-6-10(17-18-13)8-25-12-5-3-4-11(7-12)24-2/h3-7,9H,8H2,1-2H3,(H,16,23)(H,17,18)(H,19,20,21,22)
• InChIKey: JNDLSZPNLRBUFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-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): -0.5508878
• LogD (pH = 7.4): -0.92349976
• Log P: 0.6889218
• 摩尔折射率: 91.4591 cm^3
• 极化性: 33.065334 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: -0.84
• LOG S: -2.3
• 极化表面积: 130.7 Å^2
• 可自由旋转的化学键: 7