2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase ID: 718509
• Molecular Formular: C16H21N9O
• Molecular Mass: 355.39764
• Monoisotopic Mass: 355.18690634
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C16H21N9O/c1-12-17-6-9-23(12)8-5-13-4-2-3-7-24(13)16(26)14-10-18-20-15(14)25-11-19-21-22-25/h6,9-11,13H,2-5,7-8H2,1H3,(H,18,20)
• InChIKey: ROXPQCXYWRIRRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC Traditional name: 2-[2-(2-methylimidazol-1-yl)ethyl]-1-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidine
• Synonyms: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.977036
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8054981
• LogD (pH = 7.4): -0.037556943
• Log P: 0.20738868
• Molar Refractivity: 98.9244 cm^3
• Polarizability: 35.069836 Å^3
• Polar Surface Area: 110.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.27
• LOG S: -2.02
• Polar Surface Area: 110.41 Å^2
• Rotatable Bonds: 5