methyl 5-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate

• ChemBase ID: 550372
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)OC)Cc1c(nn(c1)CC=C)C
• Canonical SMILES: Cc1nn(cc1CN1Cc2c(CC1C(=O)OC)nc[nH]2)CC=C
• InChI: InChI=1S/C16H21N5O2/c1-4-5-21-8-12(11(2)19-21)7-20-9-14-13(17-10-18-14)6-15(20)16(22)23-3/h4,8,10,15H,1,5-7,9H2,2-3H3,(H,17,18)
• InChIKey: JBVWUMSYQAIAEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• IUPAC Traditional name: methyl 5-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• Synonyms: methyl 5-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.308312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.009892433
• LogD (pH = 7.4): 0.61298037
• Log P: 0.63667244
• Molar Refractivity: 98.034 cm^3
• Polarizability: 33.208294 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.48
• LOG S: -0.9
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 6