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

• ChemBase编号: 503509
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1(ncc(c1)CN(C(=O)CCCn1nnnc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CCCn1cnnn1)C
• InChI: InChI=1S/C17H21N7O2/c1-22(17(25)7-4-8-23-13-18-20-21-23)11-14-10-19-24(12-14)15-5-3-6-16(9-15)26-2/h3,5-6,9-10,12-13H,4,7-8,11H2,1-2H3
• InChIKey: QJFLTBLXOWMXQK-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-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-4-(1,2,3,4-tetrazol-1-yl)butanamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-(1H-tetrazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6493674
• LogD (pH = 7.4): 0.64939845
• Log P: 0.6493988
• 摩尔折射率: 110.1267 cm^3
• 极化性: 36.860806 Å^3
• 极化表面积: 90.96 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: 0
• Log P: 0.26
• LOG S: -3.32
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 8