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

• ChemBase ID: 541830
• Molecular Formular: C19H24N8O
• Molecular Mass: 380.44686
• Monoisotopic Mass: 380.20730743
• SMILES: n1nn(cn1)CCCN1CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)CCCn1cnnn1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H24N8O/c28-19(22-17-6-1-7-18(13-17)27-12-3-8-21-27)16-5-2-9-25(14-16)10-4-11-26-15-20-23-24-26/h1,3,6-8,12-13,15-16H,2,4-5,9-11,14H2,(H,22,28)
• InChIKey: NFHOWEXRARSIKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757251
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.140296
• LogD (pH = 7.4): -0.7032019
• Log P: 1.1804545
• Molar Refractivity: 121.286 cm^3
• Polarizability: 40.559765 Å^3
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.74
• LOG S: -2.61
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 7