N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase ID: 754100
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H23N5O2/c1-12(18-13-7-5-6-8-14(13)20(27)25-24-18)19(26)21-11-17-15-9-3-2-4-10-16(15)22-23-17/h5-8,12H,2-4,9-11H2,1H3,(H,21,26)(H,22,23)(H,25,27)
• InChIKey: QJLAFNCUIZEOTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.042232
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4579136
• LogD (pH = 7.4): 2.4579387
• Log P: 2.4580278
• Molar Refractivity: 103.5263 cm^3
• Polarizability: 38.30117 Å^3
• Polar Surface Area: 99.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.17
• LOG S: -3.72
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 4