dimethyl({4-methyl-5-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase ID: 587158
• Molecular Formular: C18H25N9
• Molecular Mass: 367.4514
• Monoisotopic Mass: 367.22329185
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC(c2n(c(nn2)CN(C)C)C)CC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)c1nnnn1c1ccccc1)C
• InChI: InChI=1S/C18H25N9/c1-24(2)13-16-19-20-17(25(16)3)14-9-11-26(12-10-14)18-21-22-23-27(18)15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3
• InChIKey: IPVNSVMKDKQCMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({4-methyl-5-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC Traditional name: dimethyl({4-methyl-5-[1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amine
• Synonyms: N,N-dimethyl-1-{4-methyl-5-[1-(1-phenyl-1H-tetrazol-5-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.25388446
• LogD (pH = 7.4): 1.2955446
• Log P: 1.3550485
• Molar Refractivity: 109.0691 cm^3
• Polarizability: 39.535633 Å^3
• Polar Surface Area: 80.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.85
• LOG S: -1.6
• Polar Surface Area: 80.79 Å^2
• Rotatable Bonds: 5