5-{[4-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-4-methyl-1H-imidazole

• ChemBase ID: 755213
• Molecular Formular: C18H18ClN5O2
• Molecular Mass: 371.82082
• Monoisotopic Mass: 371.11490252
• SMILES: c1(C2N(Cc3c(nc[nH]3)C)CCc3c2nc[nH]3)c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Clc1cc2OCOc2cc1C1N(CCc2c1nc[nH]2)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H18ClN5O2/c1-10-14(22-7-20-10)6-24-3-2-13-17(23-8-21-13)18(24)11-4-15-16(5-12(11)19)26-9-25-15/h4-5,7-8,18H,2-3,6,9H2,1H3,(H,20,22)(H,21,23)
• InChIKey: ZWACPSMIALKLCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-4-methyl-1H-imidazole
• IUPAC Traditional name: 4-{[4-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-5-methyl-3H-imidazole
• Synonyms: 4-(6-chloro-1,3-benzodioxol-5-yl)-5-[(4-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.906302
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.108576864
• LogD (pH = 7.4): 1.3373128
• Log P: 1.4299146
• Molar Refractivity: 97.2968 cm^3
• Polarizability: 37.361923 Å^3
• Polar Surface Area: 79.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.11
• LOG S: -1.85
• Polar Surface Area: 79.06 Å^2
• Rotatable Bonds: 3