4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-pyrazole-3-carbonyl)piperidine

• ChemBase ID: 653300
• Molecular Formular: C19H27N7O
• Molecular Mass: 369.46398
• Monoisotopic Mass: 369.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)c2n[nH]cc2)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: O=C(c1cc[nH]n1)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C19H27N7O/c27-19(16-5-8-20-21-16)25-11-6-14(7-12-25)18-23-22-17(26(18)15-3-4-15)13-24-9-1-2-10-24/h5,8,14-15H,1-4,6-7,9-13H2,(H,20,21)
• InChIKey: RUMPTKITJXRAFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-pyrazole-3-carbonyl)piperidine
• IUPAC Traditional name: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1H-pyrazole-3-carbonyl)piperidine
• Synonyms: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-pyrazol-3-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.322696
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1725608
• LogD (pH = 7.4): 0.22388461
• Log P: 0.38471907
• Molar Refractivity: 105.1717 cm^3
• Polarizability: 38.734577 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: -1.09
• LOG S: -2.27
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 5