5-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase ID: 419276
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c1(C2c3c(NC(=O)C2)cc2c(c3)cn[nH]2)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)C1CC(=O)Nc2c1cc1cn[nH]c1c2)C
• InChI: InChI=1S/C17H17N5O/c1-3-4-22-9-14(10(2)21-22)12-6-17(23)19-16-7-15-11(5-13(12)16)8-18-20-15/h3,5,7-9,12H,1,4,6H2,2H3,(H,18,20)(H,19,23)
• InChIKey: AFHBTJPZGSPETE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one
• IUPAC Traditional name: 5-[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-1H,5H,6H,8H-pyrido[3,2-f]indazol-7-one
• Synonyms: 5-(1-allyl-3-methyl-1H-pyrazol-4-yl)-1,5,6,8-tetrahydro-7H-pyrazolo[4,3-g]quinolin-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.9980755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5503031
• LogD (pH = 7.4): 1.5509646
• Log P: 1.5509838
• Molar Refractivity: 101.5022 cm^3
• Polarizability: 34.070362 Å^3
• Polar Surface Area: 75.6 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: 1.8
• LOG S: -2.98
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3