(3R,4S)-4-cyclopropyl-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-amine

• ChemBase ID: 858897
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C16H19N5O/c17-15-8-20(7-14(15)11-4-5-11)16(22)12-2-1-3-13(6-12)21-9-18-19-10-21/h1-3,6,9-11,14-15H,4-5,7-8,17H2/t14-,15+/m1/s1
• InChIKey: KYMUVVSBMDNJPO-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0067556
• LogD (pH = 7.4): -2.0021236
• Log P: -0.027645452
• Molar Refractivity: 95.3746 cm^3
• Polarizability: 32.32465 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.38
• LOG S: -2.35
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3