3-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridin-2-amine

• ChemBase ID: 768945
• Molecular Formular: C17H25N5
• Molecular Mass: 299.4139
• Monoisotopic Mass: 299.21099583
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(Cc2c(nccc2)N)CC1
• Canonical SMILES: Nc1ncccc1CN1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C17H25N5/c1-12(2)15-10-16(21-20-15)13-5-8-22(9-6-13)11-14-4-3-7-19-17(14)18/h3-4,7,10,12-13H,5-6,8-9,11H2,1-2H3,(H2,18,19)(H,20,21)
• InChIKey: NVYRJWRWSYWITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridin-2-amine
• IUPAC Traditional name: 3-{[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}pyridin-2-amine
• Synonyms: 3-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0339365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4808961
• LogD (pH = 7.4): 1.3348237
• Log P: 2.2548146
• Molar Refractivity: 91.6781 cm^3
• Polarizability: 34.182632 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.67
• LOG S: -1.8
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4