N-methyl-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase ID: 329274
• Molecular Formular: C20H26N8O2
• Molecular Mass: 410.47284
• Monoisotopic Mass: 410.21787211
• SMILES: c1(n(nnn1)CCC(=O)N(Cc1ccc(n2nccc2)cc1)C)CN1CCOCC1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H26N8O2/c1-25(15-17-3-5-18(6-4-17)27-9-2-8-21-27)20(29)7-10-28-19(22-23-24-28)16-26-11-13-30-14-12-26/h2-6,8-9H,7,10-16H2,1H3
• InChIKey: XPNSJFUEAYWGTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: N-methyl-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-{[4-(pyrazol-1-yl)phenyl]methyl}propanamide
• Synonyms: N-methyl-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[4-(1H-pyrazol-1-yl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.26277173
• LogD (pH = 7.4): 0.31378108
• Log P: 0.31447166
• Molar Refractivity: 125.8527 cm^3
• Polarizability: 43.190735 Å^3
• Polar Surface Area: 94.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 0
• Log P: 0.58
• LOG S: -1.36
• Polar Surface Area: 94.2 Å^2
• Rotatable Bonds: 8