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

• ChemBase ID: 751335
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1c(N(C2CCCCC2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cnn(c1)C(C)C)C1CCCCC1
• InChI: InChI=1S/C20H29N5O/c1-15(2)25-14-17(13-23-25)20(26)22-12-16-8-7-11-21-19(16)24(3)18-9-5-4-6-10-18/h7-8,11,13-15,18H,4-6,9-10,12H2,1-3H3,(H,22,26)
• InChIKey: DSSMOVJEJACMOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.339703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5593956
• LogD (pH = 7.4): 3.232966
• Log P: 3.2573779
• Molar Refractivity: 116.3159 cm^3
• Polarizability: 39.25387 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.6
• LOG S: -4.96
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5