N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 441515
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C21H19N5O2/c27-20(17-7-3-5-16(13-17)15-25-11-4-9-23-25)22-10-12-26-21(28)19-8-2-1-6-18(19)14-24-26/h1-9,11,13-14H,10,12,15H2,(H,22,27)
• InChIKey: GXAOHBCEXVQUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[2-(1-oxophthalazin-2-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[2-(1-oxo-2(1H)-phthalazinyl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.907192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.241812
• LogD (pH = 7.4): 2.2419338
• Log P: 2.2419355
• Molar Refractivity: 118.6543 cm^3
• Polarizability: 39.265675 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.88
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6