N-cyclopropyl-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperazine-2-carboxamide

• ChemBase ID: 637922
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cccc(c1)Cn1cccn1)NC1CC1
• InChI: InChI=1S/C19H23N5O2/c25-18(22-16-5-6-16)17-12-20-8-10-24(17)19(26)15-4-1-3-14(11-15)13-23-9-2-7-21-23/h1-4,7,9,11,16-17,20H,5-6,8,10,12-13H2,(H,22,25)
• InChIKey: XTIOPYCZIBMIBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.953229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1121
• LogD (pH = 7.4): 0.2935255
• Log P: 0.45988065
• Molar Refractivity: 108.9612 cm^3
• Polarizability: 37.34455 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.27
• LOG S: -2.0
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5