4-(4-ethyl-1H-pyrazol-5-yl)-1-[1-(1-phenylethyl)-1H-1,2,3,4-tetrazol-5-yl]piperidine

• ChemBase ID: 669267
• Molecular Formular: C19H25N7
• Molecular Mass: 351.4487
• Monoisotopic Mass: 351.21714384
• SMILES: n1(c(nnn1)N1CCC(c2c(cn[nH]2)CC)CC1)C(c1ccccc1)C
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)c1nnnn1C(c1ccccc1)C
• InChI: InChI=1S/C19H25N7/c1-3-15-13-20-21-18(15)17-9-11-25(12-10-17)19-22-23-24-26(19)14(2)16-7-5-4-6-8-16/h4-8,13-14,17H,3,9-12H2,1-2H3,(H,20,21)
• InChIKey: NVMJTVQTEAOHMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethyl-1H-pyrazol-5-yl)-1-[1-(1-phenylethyl)-1H-1,2,3,4-tetrazol-5-yl]piperidine
• IUPAC Traditional name: 4-(4-ethyl-2H-pyrazol-3-yl)-1-[1-(1-phenylethyl)-1,2,3,4-tetrazol-5-yl]piperidine
• Synonyms: 4-(4-ethyl-1H-pyrazol-5-yl)-1-[1-(1-phenylethyl)-1H-tetrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4996
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6611438
• LogD (pH = 7.4): 3.6614604
• Log P: 3.6614645
• Molar Refractivity: 116.5376 cm^3
• Polarizability: 38.12773 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -3.92
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 5