methyl 4-{5-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-1,2,4-oxadiazol-3-yl}benzoate

• ChemBase ID: 535248
• Molecular Formular: C21H25N5O3
• Molecular Mass: 395.4549
• Monoisotopic Mass: 395.19573969
• SMILES: n1c(noc1CN(Cc1n[nH]c2c1CCCCC2)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C21H25N5O3/c1-26(12-18-16-6-4-3-5-7-17(16)23-24-18)13-19-22-20(25-29-19)14-8-10-15(11-9-14)21(27)28-2/h8-11H,3-7,12-13H2,1-2H3,(H,23,24)
• InChIKey: XQNBKLYGJXLXOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{5-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-1,2,4-oxadiazol-3-yl}benzoate
• IUPAC Traditional name: methyl 4-{5-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-1,2,4-oxadiazol-3-yl}benzoate
• Synonyms: methyl 4-(5-{[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422957
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6731594
• LogD (pH = 7.4): 4.0080047
• Log P: 4.014488
• Molar Refractivity: 121.8727 cm^3
• Polarizability: 41.91911 Å^3
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.94
• LOG S: -4.49
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 6