(2S,4R)-4-(4-butyl-1H-1,2,3-triazol-1-yl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 686765
• Molecular Formular: C14H25N5O
• Molecular Mass: 279.3812
• Monoisotopic Mass: 279.20591045
• SMILES: n1n(cc(n1)CCCC)[C@@H]1C[C@@H](C(=O)NC(C)C)NC1
• Canonical SMILES: CCCCc1nnn(c1)[C@H]1CN[C@@H](C1)C(=O)NC(C)C
• InChI: InChI=1S/C14H25N5O/c1-4-5-6-11-9-19(18-17-11)12-7-13(15-8-12)14(20)16-10(2)3/h9-10,12-13,15H,4-8H2,1-3H3,(H,16,20)/t12-,13+/m1/s1
• InChIKey: BBESMIUWVWIHCX-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(4-butyl-1H-1,2,3-triazol-1-yl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(4-butyl-1,2,3-triazol-1-yl)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(4-butyl-1H-1,2,3-triazol-1-yl)-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.13293
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8911287
• LogD (pH = 7.4): -0.5300754
• Log P: 1.2051278
• Molar Refractivity: 88.746 cm^3
• Polarizability: 30.295553 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.06
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6