2-methyl-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 658763
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(cn(nc1)C)CN1CC(CNC(=O)c2c(nccc2)C)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(C1)CNC(=O)c1cccnc1C
• InChI: InChI=1S/C17H23N5O/c1-13-16(4-3-6-18-13)17(23)19-8-14-5-7-22(11-14)12-15-9-20-21(2)10-15/h3-4,6,9-10,14H,5,7-8,11-12H2,1-2H3,(H,19,23)
• InChIKey: AGZXFVNSAJEWNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-({1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• Synonyms: 2-methyl-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.249394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.535408
• LogD (pH = 7.4): -0.7216484
• Log P: 0.19798803
• Molar Refractivity: 101.553 cm^3
• Polarizability: 34.038307 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.27
• LOG S: -3.03
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5