(1-methyl-1H-imidazol-2-yl)({1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl})methanol

• ChemBase ID: 569506
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)c2cc(n3nccc3)ccc2)CC1)O
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C20H23N5O2/c1-23-13-9-21-19(23)18(26)15-6-11-24(12-7-15)20(27)16-4-2-5-17(14-16)25-10-3-8-22-25/h2-5,8-10,13-15,18,26H,6-7,11-12H2,1H3
• InChIKey: CHRDQOAJTNGAEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-imidazol-2-yl)({1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl})methanol
• IUPAC Traditional name: (1-methylimidazol-2-yl)({1-[3-(pyrazol-1-yl)benzoyl]piperidin-4-yl})methanol
• Synonyms: (1-methyl-1H-imidazol-2-yl){1-[3-(1H-pyrazol-1-yl)benzoyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.328665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8875708
• LogD (pH = 7.4): 1.2424887
• Log P: 1.250519
• Molar Refractivity: 103.3702 cm^3
• Polarizability: 39.345997 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.11
• LOG S: -3.27
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 4