4-(1H-imidazol-1-ylmethyl)-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-ol

• ChemBase ID: 827744
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: c1(C(=O)N2CCC(CC2)(Cn2cncc2)O)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C16H23N5O2/c1-2-3-13-10-14(19-18-13)15(22)21-7-4-16(23,5-8-21)11-20-9-6-17-12-20/h6,9-10,12,23H,2-5,7-8,11H2,1H3,(H,18,19)
• InChIKey: BWMISSWYOUJFOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-ol
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-1-(5-propyl-2H-pyrazole-3-carbonyl)piperidin-4-ol
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.769375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6097599
• LogD (pH = 7.4): -0.14693335
• Log P: -0.07934674
• Molar Refractivity: 87.8685 cm^3
• Polarizability: 32.730007 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.73
• LOG S: -2.2
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5