N-(1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide

• ChemBase ID: 369474
• Molecular Formular: C22H25FN6O2
• Molecular Mass: 424.4713032
• Monoisotopic Mass: 424.20230229
• SMILES: c1(n2c(nn1)CCN(Cc1c(ccc(c1)OC)F)CC2)C(NC(=O)c1cnccc1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCn2c(CC1)nnc2C(NC(=O)c1cccnc1)C)F
• InChI: InChI=1S/C22H25FN6O2/c1-15(25-22(30)16-4-3-8-24-13-16)21-27-26-20-7-9-28(10-11-29(20)21)14-17-12-18(31-2)5-6-19(17)23/h3-6,8,12-13,15H,7,9-11,14H2,1-2H3,(H,25,30)
• InChIKey: UBYMFODRBQIIMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide
• Synonyms: N-{1-[7-(2-fluoro-5-methoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.791164
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0864092
• LogD (pH = 7.4): 0.63284886
• Log P: 1.1306027
• Molar Refractivity: 116.2697 cm^3
• Polarizability: 43.133068 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.04
• LOG S: -3.78
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5