methyl 4-{[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]carbamoyl}piperazine-1-carboxylate

• ChemBase编号: 691396
• 分子式: C16H21N7O3
• 平均质量: 359.38304
• 单一同位素质量: 359.17058757
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N2CCN(C(=O)OC)CC2)c(cc1)C
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1cc(ccc1C)c1nnn(n1)C
• InChI: InChI=1S/C16H21N7O3/c1-11-4-5-12(14-18-20-21(2)19-14)10-13(11)17-15(24)22-6-8-23(9-7-22)16(25)26-3/h4-5,10H,6-9H2,1-3H3,(H,17,24)
• InChIKey: KICPIZGAYNARQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]carbamoyl}piperazine-1-carboxylate
• IUPAC传统名: methyl 4-{[2-methyl-5-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]carbamoyl}piperazine-1-carboxylate
• 别名: methyl 4-({[2-methyl-5-(2-methyl-2H-tetrazol-5-yl)phenyl]amino}carbonyl)piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.241169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9665278
• LogD (pH = 7.4): 1.9665272
• Log P: 1.9665279
• 摩尔折射率: 118.9554 cm^3
• 极化性: 35.66395 Å^3
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.39
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 3