N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase ID: 337690
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1cnc(n2cnnc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2ccc(nc2)n2cnnc2)CC1
• InChI: InChI=1S/C18H21N7O/c1-13-7-14(2)25(23-13)10-18(5-6-18)9-20-17(26)15-3-4-16(19-8-15)24-11-21-22-12-24/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,20,26)
• InChIKey: LCVHWOJKGZCPLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• Synonyms: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6-(4H-1,2,4-triazol-4-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.410566
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35204008
• LogD (pH = 7.4): 0.35543802
• Log P: 0.3554815
• Molar Refractivity: 120.9104 cm^3
• Polarizability: 36.237312 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.65
• LOG S: -2.32
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6