4-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 691392
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: C1(C(=O)N2CCC(Cn3nccc3)CC2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C20H25N5O2/c26-19-12-17(14-24(19)15-18-4-1-2-7-21-18)20(27)23-10-5-16(6-11-23)13-25-9-3-8-22-25/h1-4,7-9,16-17H,5-6,10-15H2
• InChIKey: UROZMSRKJCPMPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• Synonyms: 4-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-1-(2-pyridinylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.068077825
• LogD (pH = 7.4): -0.050485123
• Log P: -0.050255876
• Molar Refractivity: 112.032 cm^3
• Polarizability: 38.82455 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.12
• LOG S: -1.79
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5