N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 367584
• 分子式: C17H17N9O2
• 平均质量: 379.37598
• 单一同位素质量: 379.15052083
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1c[nH]nc1n1cnnn1)C
• InChI: InChI=1S/C17H17N9O2/c1-24(17(27)15-8-18-21-16(15)26-11-19-22-23-26)9-12-7-20-25(10-12)13-4-3-5-14(6-13)28-2/h3-8,10-11H,9H2,1-2H3,(H,18,21)
• InChIKey: JWGWIDOGWYOLNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.990539
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8598763
• LogD (pH = 7.4): 0.85992277
• Log P: 0.85992444
• 摩尔折射率: 105.3031 cm^3
• 极化性: 37.57861 Å^3
• 极化表面积: 119.64 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: 7
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.52
• 极化表面积: 119.64 Å^2
• 可自由旋转的化学键: 6