5-(3,5-dimethyl-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-pyrazol-1-yl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 324330
• Molecular Formular: C18H23N7
• Molecular Mass: 337.42212
• Monoisotopic Mass: 337.20149377
• SMILES: n1(c2nnn[nH]2)nc(c(c1C)c1cc(C(N2CCCC2)C)ccc1)C
• Canonical SMILES: CC(c1cccc(c1)c1c(C)nn(c1C)c1[nH]nnn1)N1CCCC1
• InChI: InChI=1S/C18H23N7/c1-12-17(14(3)25(21-12)18-19-22-23-20-18)16-8-6-7-15(11-16)13(2)24-9-4-5-10-24/h6-8,11,13H,4-5,9-10H2,1-3H3,(H,19,20,22,23)
• InChIKey: NYNALZOTSDHTSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,5-dimethyl-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-pyrazol-1-yl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(3,5-dimethyl-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazol-1-yl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-{3,5-dimethyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1H-pyrazol-1-yl}-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.742216
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3172918
• LogD (pH = 7.4): 0.7267895
• Log P: 0.7427611
• Molar Refractivity: 101.5335 cm^3
• Polarizability: 38.121586 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -1.98
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4