4-methyl-2-{1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase ID: 687782
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4C)CCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H25N5O/c1-12(2)16-10-17(24-23-16)20(26)25-9-5-7-14(11-25)19-21-15-8-4-6-13(3)18(15)22-19/h4,6,8,10,12,14H,5,7,9,11H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: FHAKXXPLTLKCPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(5-isopropyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-4-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.720939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8768137
• LogD (pH = 7.4): 3.20985
• Log P: 3.2186697
• Molar Refractivity: 102.3222 cm^3
• Polarizability: 39.573265 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.97
• LOG S: -3.44
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3