N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 332172
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)c2c[nH]nc2)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1c[nH]nc1)C1CCCCC1
• InChI: InChI=1S/C17H23N5O/c1-22(15-7-3-2-4-8-15)16-13(6-5-9-18-16)10-19-17(23)14-11-20-21-12-14/h5-6,9,11-12,15H,2-4,7-8,10H2,1H3,(H,19,23)(H,20,21)
• InChIKey: JKDKODXDBPVGTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1H-pyrazole-4-carboxamide
• Synonyms: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.00968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.662296
• LogD (pH = 7.4): 2.3259752
• Log P: 2.3603187
• Molar Refractivity: 91.9325 cm^3
• Polarizability: 33.814865 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.04
• LOG S: -3.99
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5