(2E)-1-[3-(3-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1H-imidazol-4-yl)prop-2-en-1-one

• ChemBase ID: 673036
• Molecular Formular: C18H16ClN5O
• Molecular Mass: 353.80554
• Monoisotopic Mass: 353.10433784
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)/C=C/c1nc[nH]c1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)/C=C/c1c[nH]cn1
• InChI: InChI=1S/C18H16ClN5O/c19-13-3-1-2-12(8-13)18-15-10-24(7-6-16(15)22-23-18)17(25)5-4-14-9-20-11-21-14/h1-5,8-9,11H,6-7,10H2,(H,20,21)(H,22,23)/b5-4+
• InChIKey: XARMXOYCHWPVJR-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[3-(3-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1H-imidazol-4-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[3-(3-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1H-imidazol-4-yl)prop-2-en-1-one
• Synonyms: 3-(3-chlorophenyl)-5-[(2E)-3-(1H-imidazol-4-yl)prop-2-enoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.496697
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7222849
• LogD (pH = 7.4): 2.2693818
• Log P: 2.2886524
• Molar Refractivity: 98.3497 cm^3
• Polarizability: 37.71274 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.31
• LOG S: -3.75
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3