N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase ID: 621552
• Molecular Formular: C17H21F3N6O
• Molecular Mass: 382.3834496
• Monoisotopic Mass: 382.17289398
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N(Cc1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)C(F)(F)F)C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C17H21F3N6O/c1-24(10-13-4-6-14(7-5-13)17(18,19)20)16(27)12-26-15(21-22-23-26)11-25-8-2-3-9-25/h4-7H,2-3,8-12H2,1H3
• InChIKey: VDRSWEQPHRDJBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC Traditional name: N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• Synonyms: N-methyl-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]-N-[4-(trifluoromethyl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.597712
• LogD (pH = 7.4): 1.4576786
• Log P: 1.4937868
• Molar Refractivity: 107.2318 cm^3
• Polarizability: 34.729706 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.0
• LOG S: -2.35
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6