N-[2-(1H-pyrazol-1-yl)ethyl]-4-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 529279
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: n1(nccc1)CCNC(=O)c1ccc(cc1)C1CNCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CNCC1)NCCn1cccn1
• InChI: InChI=1S/C16H20N4O/c21-16(18-9-11-20-10-1-7-19-20)14-4-2-13(3-5-14)15-6-8-17-12-15/h1-5,7,10,15,17H,6,8-9,11-12H2,(H,18,21)
• InChIKey: XERIJDLRKVSXLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-pyrazol-1-yl)ethyl]-4-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-[2-(pyrazol-1-yl)ethyl]-4-(pyrrolidin-3-yl)benzamide
• Synonyms: N-[2-(1H-pyrazol-1-yl)ethyl]-4-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11236
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2236166
• LogD (pH = 7.4): -2.0388365
• Log P: 1.015593
• Molar Refractivity: 93.7685 cm^3
• Polarizability: 31.327934 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.57
• LOG S: -1.76
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5