[1-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol

• ChemBase ID: 764923
• Molecular Formular: C15H18ClN5O2
• Molecular Mass: 335.78872
• Monoisotopic Mass: 335.11490252
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)C(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C15H18ClN5O2/c16-11-12(19-20-14(11)17)15(23)21-7-4-9(5-8-21)13(22)10-3-1-2-6-18-10/h1-3,6,9,13,22H,4-5,7-8H2,(H3,17,19,20)
• InChIKey: QTEQBBCTVYPTGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• IUPAC Traditional name: [1-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• Synonyms: {1-[(5-amino-4-chloro-1H-pyrazol-3-yl)carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.300713
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.35519123
• LogD (pH = 7.4): 0.40337867
• Log P: 0.4045715
• Molar Refractivity: 87.2248 cm^3
• Polarizability: 32.74932 Å^3
• Polar Surface Area: 108.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.12
• LOG S: -1.56
• Polar Surface Area: 108.13 Å^2
• Rotatable Bonds: 3