2-[1-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]pyridine

• ChemBase ID: 730752
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)n[nH]c(c1)Cn1c(ncc1)C(C)C
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C20H24N6O/c1-14(2)19-22-9-11-25(19)13-15-12-17(24-23-15)20(27)26-10-5-7-18(26)16-6-3-4-8-21-16/h3-4,6,8-9,11-12,14,18H,5,7,10,13H2,1-2H3,(H,23,24)
• InChIKey: KPHOVPJLOKZHKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]pyridine
• IUPAC Traditional name: 2-(1-{5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}pyrrolidin-2-yl)pyridine
• Synonyms: 2-[1-({5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-2-pyrrolidinyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.47597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3076195
• LogD (pH = 7.4): 2.1346989
• Log P: 2.283566
• Molar Refractivity: 103.4487 cm^3
• Polarizability: 38.930584 Å^3
• Polar Surface Area: 79.7 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: 1.47
• LOG S: -5.38
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4