(1R,2S)-N1-propyl-N2-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}cyclohexane-1,2-dicarboxamide

• ChemBase ID: 328111
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: n1n[nH]c(n1)c1cc(CNC(=O)[C@@H]2[C@H](C(=O)NCCC)CCCC2)ccc1
• Canonical SMILES: CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C19H26N6O2/c1-2-10-20-18(26)15-8-3-4-9-16(15)19(27)21-12-13-6-5-7-14(11-13)17-22-24-25-23-17/h5-7,11,15-16H,2-4,8-10,12H2,1H3,(H,20,26)(H,21,27)(H,22,23,24,25)/t15-,16+/m1/s1
• InChIKey: ADZHEKLWQYLWLO-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N1-propyl-N2-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1R,2S)-N1-propyl-N2-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}cyclohexane-1,2-dicarboxamide
• Synonyms: (1R*,2S*)-N-propyl-N'-[3-(1H-tetrazol-5-yl)benzyl]cyclohexane-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2918224
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.74098974
• LogD (pH = 7.4): 0.23228002
• Log P: 1.8307315
• Molar Refractivity: 114.771 cm^3
• Polarizability: 39.45815 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.78
• LOG S: -3.42
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 7