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 ID: 584892
• Molecular Formular: C20H29N7O3
• Molecular Mass: 415.48936
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: methyl 4-{4-[2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)acetyl]piperazin-1-yl}benzoate
• Synonyms: methyl 4-{4-[(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetyl]-1-piperazinyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.054256894
• LogD (pH = 7.4): 0.9474125
• Log P: 1.0007675
• Molar Refractivity: 126.8458 cm^3
• Polarizability: 42.857056 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.96
• LOG S: -1.48
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6