N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 491556
• Molecular Formular: C20H17N5O3
• Molecular Mass: 375.38068
• Monoisotopic Mass: 375.13313943
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H17N5O3/c26-18(14-7-5-13(6-8-14)17-9-10-22-23-17)21-11-12-25-20(28)16-4-2-1-3-15(16)19(27)24-25/h1-10H,11-12H2,(H,21,26)(H,22,23)(H,24,27)
• InChIKey: FLVOVXKWNHAOOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-[2-(1,4-dioxo-3,4-dihydro-2(1H)-phthalazinyl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.67998
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5521892
• LogD (pH = 7.4): 1.5523362
• Log P: 1.5523384
• Molar Refractivity: 104.0272 cm^3
• Polarizability: 39.136547 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.06
• LOG S: -3.3
• Polar Surface Area: 112.64 Å^2
• Rotatable Bonds: 5