2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxamide

• ChemBase ID: 639309
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(C(=O)N2CCC(c3c(cn[nH]3)c3ccccc3)CC2)CCC1)C(=O)N
• Canonical SMILES: O=C(C1CCCN1C(=O)N)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c21-20(27)25-10-4-7-17(25)19(26)24-11-8-15(9-12-24)18-16(13-22-23-18)14-5-2-1-3-6-14/h1-3,5-6,13,15,17H,4,7-12H2,(H2,21,27)(H,22,23)
• InChIKey: VFDGYRCSBUADEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-[4-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxamide
• Synonyms: 2-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.276291
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8842443
• LogD (pH = 7.4): 0.8843099
• Log P: 0.8843108
• Molar Refractivity: 103.4862 cm^3
• Polarizability: 40.433502 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.6
• LOG S: -2.39
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 3