methyl 4-{[2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamido]methyl}benzoate

• ChemBase编号: 502880
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C17H24N6O3/c1-12(2)22(3)10-15-19-20-21-23(15)11-16(24)18-9-13-5-7-14(8-6-13)17(25)26-4/h5-8,12H,9-11H2,1-4H3,(H,18,24)
• InChIKey: KOLKJVVXDLTLAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.717789
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29167414
• LogD (pH = 7.4): 0.7099693
• Log P: 0.76332474
• 摩尔折射率: 110.0131 cm^3
• 极化性: 36.91585 Å^3
• 极化表面积: 102.24 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: 8
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.13
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7