N-[3-(1H-pyrazol-5-yl)phenyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidine-4-carboxamide

• ChemBase ID: 691622
• Molecular Formular: C19H24N8O
• Molecular Mass: 380.44686
• Monoisotopic Mass: 380.20730743
• SMILES: n1nn(cn1)CCCN1CCC(C(=O)Nc2cc(c3[nH]ncc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CCCn1cnnn1)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C19H24N8O/c28-19(22-17-4-1-3-16(13-17)18-5-8-20-23-18)15-6-11-26(12-7-15)9-2-10-27-14-21-24-25-27/h1,3-5,8,13-15H,2,6-7,9-12H2,(H,20,23)(H,22,28)
• InChIKey: LTGKZUXCSMIRLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-pyrazol-5-yl)phenyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(2H-pyrazol-3-yl)phenyl]-1-[3-(1,2,3,4-tetrazol-1-yl)propyl]piperidine-4-carboxamide
• Synonyms: N-[3-(1H-pyrazol-5-yl)phenyl]-1-[3-(1H-tetrazol-1-yl)propyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.93473
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4224932
• LogD (pH = 7.4): -0.86070806
• Log P: 0.810139
• Molar Refractivity: 121.7794 cm^3
• Polarizability: 41.22254 Å^3
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.4
• LOG S: -3.17
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 7