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

• ChemBase ID: 467688
• Molecular Formular: C21H27N7O
• Molecular Mass: 393.48538
• Monoisotopic Mass: 393.22770852
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)CN(C)C)C)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C21H27N7O/c1-26(2)14-18-23-25-20(27(18)3)16-9-11-28(12-10-16)21(29)17-13-22-24-19(17)15-7-5-4-6-8-15/h4-8,13,16H,9-12,14H2,1-3H3,(H,22,24)
• InChIKey: PISROHJTPYNCAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.812247
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.12166089
• LogD (pH = 7.4): 1.109076
• Log P: 1.1605824
• Molar Refractivity: 115.5557 cm^3
• Polarizability: 43.740852 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.46
• LOG S: -2.46
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 5