N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 735978
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(n(ncc1)CCCNC(=O)c1c(C2CNCC2)cccc1)C1CC1
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C20H26N4O/c25-20(18-5-2-1-4-17(18)16-8-11-21-14-16)22-10-3-13-24-19(9-12-23-24)15-6-7-15/h1-2,4-5,9,12,15-16,21H,3,6-8,10-11,13-14H2,(H,22,25)
• InChIKey: CHZJVBBERIZCCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.181372
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5360991
• LogD (pH = 7.4): -1.1719909
• Log P: 1.6988834
• Molar Refractivity: 110.977 cm^3
• Polarizability: 37.887314 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.84
• LOG S: -3.24
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7