1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 859244
• Molecular Formular: C19H31N7
• Molecular Mass: 357.49634
• Monoisotopic Mass: 357.26409403
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(Cc2c(n(nc2)C)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cnn(c1C)C)CN1CCCC1
• InChI: InChI=1S/C19H31N7/c1-15-17(11-20-24(15)3)13-26-10-6-7-16(12-26)19-22-21-18(23(19)2)14-25-8-4-5-9-25/h11,16H,4-10,12-14H2,1-3H3
• InChIKey: PGBIKXMZTAGYOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.7770543
• LogD (pH = 7.4): -0.6342089
• Log P: 0.6558534
• Molar Refractivity: 118.2151 cm^3
• Polarizability: 39.71917 Å^3
• Polar Surface Area: 55.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.86
• LOG S: -1.53
• Polar Surface Area: 55.01 Å^2
• Rotatable Bonds: 5