2-[5-(cyclopropylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole

• ChemBase ID: 344222
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: c1(C2c3c([nH]cn3)CCN2CC2CC2)nc2c(n1CC=C)cccc2
• Canonical SMILES: C=CCn1c(nc2c1cccc2)C1N(CCc2c1nc[nH]2)CC1CC1
• InChI: InChI=1S/C20H23N5/c1-2-10-25-17-6-4-3-5-15(17)23-20(25)19-18-16(21-13-22-18)9-11-24(19)12-14-7-8-14/h2-6,13-14,19H,1,7-12H2,(H,21,22)
• InChIKey: PJRHXZJSOKBSPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(cyclopropylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[5-(cyclopropylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1-(prop-2-en-1-yl)-1,3-benzodiazole
• Synonyms: 4-(1-allyl-1H-benzimidazol-2-yl)-5-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.902721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0096736
• LogD (pH = 7.4): 2.8911808
• Log P: 2.9445682
• Molar Refractivity: 99.0778 cm^3
• Polarizability: 39.247826 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -3.05
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5