N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase ID: 426565
• Molecular Formular: C22H30N8O2
• Molecular Mass: 438.526
• Monoisotopic Mass: 438.24917224
• SMILES: c1(n(nnn1)CCC(=O)NC(CCn1c(ncc1)C)c1ccccc1)CN1CCOCC1
• Canonical SMILES: O=C(NC(c1ccccc1)CCn1ccnc1C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C22H30N8O2/c1-18-23-9-12-29(18)10-7-20(19-5-3-2-4-6-19)24-22(31)8-11-30-21(25-26-27-30)17-28-13-15-32-16-14-28/h2-6,9,12,20H,7-8,10-11,13-17H2,1H3,(H,24,31)
• InChIKey: VEKGJXFFWDRPRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC Traditional name: N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• Synonyms: N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.182408
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.90980667
• LogD (pH = 7.4): -0.0909062
• Log P: 0.15469554
• Molar Refractivity: 133.5111 cm^3
• Polarizability: 46.136005 Å^3
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 0.72
• LOG S: -3.43
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 10