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

• ChemBase编号: 584892
• 分子式: C20H29N7O3
• 平均质量: 415.48936
• 单一同位素质量: 415.23318782
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C20H29N7O3/c1-15(2)24(3)13-18-21-22-23-27(18)14-19(28)26-11-9-25(10-12-26)17-7-5-16(6-8-17)20(29)30-4/h5-8,15H,9-14H2,1-4H3
• InChIKey: HPVPLPFYKZJRQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.054256894
• LogD (pH = 7.4): 0.9474125
• Log P: 1.0007675
• 摩尔折射率: 126.8458 cm^3
• 极化性: 42.857056 Å^3
• 极化表面积: 96.69 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: 8
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.48
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6