3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine

• ChemBase ID: 647174
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2n(ccc2)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1cccn1C)Cn1cncc1
• InChI: InChI=1S/C18H23N7O/c1-22-8-4-6-15(22)18(26)25-9-3-5-14(11-25)17-21-20-16(23(17)2)12-24-10-7-19-13-24/h4,6-8,10,13-14H,3,5,9,11-12H2,1-2H3
• InChIKey: PQRDXBQTNGGCJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC Traditional name: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-(1-methylpyrrole-2-carbonyl)piperidine
• Synonyms: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4343972
• LogD (pH = 7.4): 0.030364502
• Log P: 0.0910739
• Molar Refractivity: 100.4045 cm^3
• Polarizability: 36.60383 Å^3
• Polar Surface Area: 73.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.26
• LOG S: -2.01
• Polar Surface Area: 73.77 Å^2
• Rotatable Bonds: 4