N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-2-(pyridin-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 350106
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)N1CCCC1c1ccccn1)C
• InChI: InChI=1S/C18H25N5O/c1-4-11-23-14(3)17(13(2)21-23)20-18(24)22-12-7-9-16(22)15-8-5-6-10-19-15/h5-6,8,10,16H,4,7,9,11-12H2,1-3H3,(H,20,24)
• InChIKey: ZTYVTVFQUVQWEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-2-(pyridin-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-(pyridin-2-yl)pyrrolidine-1-carboxamide
• Synonyms: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-2-pyridin-2-ylpyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.271101
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1539965
• LogD (pH = 7.4): 2.1686645
• Log P: 2.168911
• Molar Refractivity: 106.5281 cm^3
• Polarizability: 35.612568 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.79
• LOG S: -1.82
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4