N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

• ChemBase ID: 466423
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCCn2c(C3CC3)ccn2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C21H25N5O/c1-15-14-16(2)26(24-15)19-8-6-18(7-9-19)21(27)22-11-3-13-25-20(10-12-23-25)17-4-5-17/h6-10,12,14,17H,3-5,11,13H2,1-2H3,(H,22,27)
• InChIKey: ONMYSYSKXRUDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
• Synonyms: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.411938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3755808
• LogD (pH = 7.4): 2.3771632
• Log P: 2.3771834
• Molar Refractivity: 118.3369 cm^3
• Polarizability: 40.403366 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -4.58
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7