N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase ID: 537711
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1[nH]c2c(c1CCC(=O)N(Cc1ccc(n3nccc3)cc1)C)CCCC2
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H25N5O/c1-25(15-16-7-9-17(10-8-16)26-14-4-13-22-26)21(27)12-11-20-18-5-2-3-6-19(18)23-24-20/h4,7-10,13-14H,2-3,5-6,11-12,15H2,1H3,(H,23,24)
• InChIKey: LZSZIHDYGGWUFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• Synonyms: N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.484789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9004605
• LogD (pH = 7.4): 2.9007087
• Log P: 2.9007118
• Molar Refractivity: 107.3338 cm^3
• Polarizability: 40.69898 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -4.35
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6