5-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-N-(2-methoxyethyl)-1-methyl-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 688563
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(nc2c(n1C)ccc(c1n(ncn1)C1CCCCC1)c2)NCCOC
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)c1ncnn1C1CCCCC1
• InChI: InChI=1S/C19H26N6O/c1-24-17-9-8-14(12-16(17)23-19(24)20-10-11-26-2)18-21-13-22-25(18)15-6-4-3-5-7-15/h8-9,12-13,15H,3-7,10-11H2,1-2H3,(H,20,23)
• InChIKey: OHKJYIUBKADEBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-N-(2-methoxyethyl)-1-methyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-(2-cyclohexyl-1,2,4-triazol-3-yl)-N-(2-methoxyethyl)-1-methyl-1,3-benzodiazol-2-amine
• Synonyms: 5-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-N-(2-methoxyethyl)-1-methyl-1H-benzimidazol-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2135167
• LogD (pH = 7.4): 3.101739
• Log P: 3.158614
• Molar Refractivity: 124.7691 cm^3
• Polarizability: 40.194084 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -4.3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 6