N-[3-(1H-indazol-1-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 572012
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: n1n(c2c(c1)cccc2)CCCNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C20H19N5O/c26-20(16-8-6-15(7-9-16)18-10-12-22-24-18)21-11-3-13-25-19-5-2-1-4-17(19)14-23-25/h1-2,4-10,12,14H,3,11,13H2,(H,21,26)(H,22,24)
• InChIKey: VOEQAWSESGFVHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indazol-1-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-[3-(indazol-1-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-[3-(1H-indazol-1-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.382705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6930776
• LogD (pH = 7.4): 2.6932383
• Log P: 2.6932404
• Molar Refractivity: 112.6702 cm^3
• Polarizability: 40.390858 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.9
• LOG S: -4.19
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6