N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-cyclopropyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 757858
• Molecular Formular: C20H18ClN5O2
• Molecular Mass: 395.84222
• Monoisotopic Mass: 395.11490252
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCC1Oc2c(cc(cc2Cl)c2nccnc2)C1
• Canonical SMILES: Clc1cc(cc2c1OC(C2)CNC(=O)c1[nH]nc(c1)C1CC1)c1cnccn1
• InChI: InChI=1S/C20H18ClN5O2/c21-15-7-12(18-10-22-3-4-23-18)5-13-6-14(28-19(13)15)9-24-20(27)17-8-16(25-26-17)11-1-2-11/h3-5,7-8,10-11,14H,1-2,6,9H2,(H,24,27)(H,25,26)
• InChIKey: LSWVPCAATSMQML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-cyclopropyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-cyclopropyl-2H-pyrazole-3-carboxamide
• Synonyms: N-{[7-chloro-5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-cyclopropyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.714618
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.12827
• LogD (pH = 7.4): 2.1263452
• Log P: 2.1283944
• Molar Refractivity: 104.3759 cm^3
• Polarizability: 40.814507 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.47
• LOG S: -6.49
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 5