2-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 395382
• Molecular Formular: C14H14N8O
• Molecular Mass: 310.31396
• Monoisotopic Mass: 310.12905711
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCCC1c1ccccn1
• InChI: InChI=1S/C14H14N8O/c23-14(10-8-16-18-13(10)22-9-17-19-20-22)21-7-3-5-12(21)11-4-1-2-6-15-11/h1-2,4,6,8-9,12H,3,5,7H2,(H,16,18)
• InChIKey: GOJHAEKRKDPOLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}pyridine
• Synonyms: 2-(1-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}pyrrolidin-2-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.941101
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.39905107
• LogD (pH = 7.4): 0.41314626
• Log P: 0.41333044
• Molar Refractivity: 85.0854 cm^3
• Polarizability: 30.060265 Å^3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.66
• LOG S: -0.06
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 3