3,5-dimethyl-4-{[3-(4-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-(propan-2-yl)-1H-pyrazole

• ChemBase ID: 549381
• Molecular Formular: C22H29N5
• Molecular Mass: 363.49916
• Monoisotopic Mass: 363.24229595
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1Cc2c(n[nH]c2CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C22H29N5/c1-14(2)27-17(5)19(16(4)25-27)12-26-11-10-21-20(13-26)22(24-23-21)18-8-6-15(3)7-9-18/h6-9,14H,10-13H2,1-5H3,(H,23,24)
• InChIKey: VBEMVOILBODGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-{[3-(4-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-(propan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-isopropyl-3,5-dimethyl-4-{[3-(4-methylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrazole
• Synonyms: 5-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.425981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8083205
• LogD (pH = 7.4): 3.4262328
• Log P: 3.7531595
• Molar Refractivity: 123.8156 cm^3
• Polarizability: 43.33918 Å^3
• Polar Surface Area: 49.74 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: 3.89
• LOG S: -4.16
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4