3-(3-methylphenyl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 589091
• Molecular Formular: C23H22N6O
• Molecular Mass: 398.46038
• Monoisotopic Mass: 398.18550935
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)c1c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C23H22N6O/c1-15-6-4-7-16(12-15)22-18(13-25-28-22)23(30)27-19-8-5-9-20-17(19)14-26-29(20)21-10-2-3-11-24-21/h2-4,6-7,10-14,19H,5,8-9H2,1H3,(H,25,28)(H,27,30)
• InChIKey: ISQFLVZZIUNWHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenyl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(3-methylphenyl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-(3-methylphenyl)-N-[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.905372
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8380466
• LogD (pH = 7.4): 3.8368604
• Log P: 3.8382065
• Molar Refractivity: 116.8701 cm^3
• Polarizability: 44.35052 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.04
• LOG S: -6.99
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4