4-chloro-3-({4-cyclopropyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1-methyl-1H-indazole

• ChemBase ID: 676840
• Molecular Formular: C18H20ClN5
• Molecular Mass: 341.8379
• Monoisotopic Mass: 341.14072335
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C(c2c([nH]cn2)CC1)C1CC1
• Canonical SMILES: Clc1cccc2c1c(CN1CCc3c(C1C1CC1)nc[nH]3)nn2C
• InChI: InChI=1S/C18H20ClN5/c1-23-15-4-2-3-12(19)16(15)14(22-23)9-24-8-7-13-17(21-10-20-13)18(24)11-5-6-11/h2-4,10-11,18H,5-9H2,1H3,(H,20,21)
• InChIKey: OWRJAEWGWVUSDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-({4-cyclopropyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1-methyl-1H-indazole
• IUPAC Traditional name: 4-chloro-3-({4-cyclopropyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1-methylindazole
• Synonyms: 5-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-cyclopropyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.996874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4173515
• LogD (pH = 7.4): 2.3802269
• Log P: 2.458094
• Molar Refractivity: 106.1444 cm^3
• Polarizability: 37.56199 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -2.63
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3