N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase ID: 338770
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: n1(c2cc(C(=O)NCC3(Cn4c(ncc4)C)CC3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C17H19N7O/c1-13-18-6-7-23(13)10-17(3-4-17)9-20-16(25)14-2-5-19-15(8-14)24-11-21-22-12-24/h2,5-8,11-12H,3-4,9-10H2,1H3,(H,20,25)
• InChIKey: DVWWOUHYAJUUNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC Traditional name: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• Synonyms: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546181
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1877267
• LogD (pH = 7.4): -0.41840163
• Log P: -0.17503926
• Molar Refractivity: 104.558 cm^3
• Polarizability: 34.488075 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: -0.97
• LOG S: -2.14
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6