N-[(1R,2R)-2-hydroxycyclohexyl]-N-propyl-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 420095
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N([C@H]2[C@H](O)CCCC2)CCC)cc1
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1)Cn1cnnn1)[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C18H25N5O2/c1-2-11-23(16-5-3-4-6-17(16)24)18(25)15-9-7-14(8-10-15)12-22-13-19-20-21-22/h7-10,13,16-17,24H,2-6,11-12H2,1H3/t16-,17-/m1/s1
• InChIKey: IEOXERYLLWWYSD-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-hydroxycyclohexyl]-N-propyl-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[(1R,2R)-2-hydroxycyclohexyl]-N-propyl-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• Synonyms: N-[(1R*,2R*)-2-hydroxycyclohexyl]-N-propyl-4-(1H-tetrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.577917
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9788742
• LogD (pH = 7.4): 1.9788744
• Log P: 1.9788746
• Molar Refractivity: 108.6673 cm^3
• Polarizability: 36.065212 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.13
• LOG S: -2.67
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6