1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase ID: 630415
• Molecular Formular: C15H23N7O
• Molecular Mass: 317.38942
• Monoisotopic Mass: 317.19640839
• SMILES: n1nn(cn1)CCC(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)CCn1cnnn1
• InChI: InChI=1S/C15H23N7O/c1-11(2)13-9-14(18-17-13)12-3-6-21(7-4-12)15(23)5-8-22-10-16-19-20-22/h9-12H,3-8H2,1-2H3,(H,17,18)
• InChIKey: BMIZWJCISKUIKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: 4-(3-isopropyl-1H-pyrazol-5-yl)-1-[3-(1H-tetrazol-1-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.736057
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.49963653
• LogD (pH = 7.4): 0.50042015
• Log P: 0.50043017
• Molar Refractivity: 100.1546 cm^3
• Polarizability: 32.499092 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -2.55
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5