N-methyl-N-[(4-phenoxyphenyl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 358677
• 分子式: C19H17N7O2
• 平均质量: 375.38398
• 单一同位素质量: 375.14437282
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1c[nH]nc1n1cnnn1)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C19H17N7O2/c1-25(19(27)17-11-20-22-18(17)26-13-21-23-24-26)12-14-7-9-16(10-8-14)28-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,20,22)
• InChIKey: NRGAIOZXXWCDHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-phenoxyphenyl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(4-phenoxyphenyl)methyl]-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• 别名: N-methyl-N-(4-phenoxybenzyl)-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.991037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4320476
• LogD (pH = 7.4): 2.432063
• Log P: 2.4320643
• 摩尔折射率: 106.719 cm^3
• 极化性: 38.27114 Å^3
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.29
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 6