N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 820688
• 分子式: C19H26N8O2
• 平均质量: 398.46214
• 单一同位素质量: 398.21787211
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCc1cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C19H26N8O2/c1-14(2)25(3)12-18-22-23-24-27(18)13-19(28)20-9-15-10-21-26(11-15)16-7-5-6-8-17(16)29-4/h5-8,10-11,14H,9,12-13H2,1-4H3,(H,20,28)
• InChIKey: WKQZUHZCPWQDHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.8351145
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.3670336
• LogD (pH = 7.4): 0.63463914
• Log P: 0.687995
• 摩尔折射率: 122.8127 cm^3
• 极化性: 42.064285 Å^3
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.82
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 7