1-(1H-imidazol-2-ylmethyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 695958
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)Cc1ncc[nH]1
• Canonical SMILES: O=C(C1CCCN1Cc1[nH]ccn1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H20N6O/c25-18(16-6-2-10-23(16)13-17-19-8-9-20-17)22-14-4-1-5-15(12-14)24-11-3-7-21-24/h1,3-5,7-9,11-12,16H,2,6,10,13H2,(H,19,20)(H,22,25)
• InChIKey: HKKVEXVVLBIPQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-ylmethyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(1H-imidazol-2-ylmethyl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(1H-imidazol-2-ylmethyl)-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.510015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.629429
• LogD (pH = 7.4): 1.4459289
• Log P: 1.4851965
• Molar Refractivity: 96.8924 cm^3
• Polarizability: 36.854713 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.82
• LOG S: -3.36
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5