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

• ChemBase ID: 673636
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H23N5O2/c1-13-4-3-5-16-20(13)24-21(23-16)15-8-10-27(11-9-15)22(28)18-12-17(25-26-18)19-7-6-14(2)29-19/h3-7,12,15H,8-11H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: IODQUEMRBTZIHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.667262
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6250174
• LogD (pH = 7.4): 2.951231
• Log P: 2.9807534
• Molar Refractivity: 110.9881 cm^3
• Polarizability: 43.725437 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.27
• LOG S: -3.98
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3