3-({1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 556781
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: n1(c2cc(C(=O)N3CC(Cc4cc(C(=O)N)ccc4)CC3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C20H20N6O2/c21-19(27)16-3-1-2-14(9-16)8-15-5-7-25(11-15)20(28)17-4-6-22-18(10-17)26-12-23-24-13-26/h1-4,6,9-10,12-13,15H,5,7-8,11H2,(H2,21,27)
• InChIKey: KWVXQCJFSCCKQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3-({1-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]pyrrolidin-3-yl}methyl)benzamide
• Synonyms: 3-({1-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-3-pyrrolidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.491277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6502064
• LogD (pH = 7.4): 0.6505155
• Log P: 0.6505194
• Molar Refractivity: 117.038 cm^3
• Polarizability: 38.732815 Å^3
• Polar Surface Area: 107.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.72
• LOG S: -2.64
• Polar Surface Area: 107.0 Å^2
• Rotatable Bonds: 5