N-[(3R,4S)-1-cyclobutanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase ID: 619293
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: N1(C(=O)C2CCC2)C[C@@H]([C@@H](NC(=O)c2cc(n3cnnc3)ncc2)C1)C1CC1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccnc(c1)n1cnnc1)C1CCC1
• InChI: InChI=1S/C20H24N6O2/c27-19(15-6-7-21-18(8-15)26-11-22-23-12-26)24-17-10-25(9-16(17)13-4-5-13)20(28)14-2-1-3-14/h6-8,11-14,16-17H,1-5,9-10H2,(H,24,27)/t16-,17+/m1/s1
• InChIKey: NFWKMTFHVMVBNT-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-cyclobutanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-cyclobutanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• Synonyms: N-[(3R*,4S*)-1-(cyclobutylcarbonyl)-4-cyclopropylpyrrolidin-3-yl]-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.623688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.39202136
• LogD (pH = 7.4): 0.39234698
• Log P: 0.39235115
• Molar Refractivity: 114.9752 cm^3
• Polarizability: 38.969067 Å^3
• Polar Surface Area: 93.01 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: 0.11
• LOG S: -3.38
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5