N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 701631
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1(ncc(c1)CNC(=O)C(N1CCCC1)c1cnccc1)Cc1ccccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C22H25N5O/c28-22(21(26-11-4-5-12-26)20-9-6-10-23-15-20)24-13-19-14-25-27(17-19)16-18-7-2-1-3-8-18/h1-3,6-10,14-15,17,21H,4-5,11-13,16H2,(H,24,28)
• InChIKey: VTPDJRZTOHHPEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.916068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4528523
• LogD (pH = 7.4): 1.8999918
• Log P: 2.086247
• Molar Refractivity: 120.6622 cm^3
• Polarizability: 42.07709 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -1.67
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7