1-cyclopentanecarbonyl-4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 575809
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c1(n(c(nn1)C1CCN(C(=O)C2CCCC2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1)C1CCCC1
• InChI: InChI=1S/C20H28N6O/c27-20(16-4-1-2-5-16)24-12-8-15(9-13-24)19-23-22-18(26(19)17-6-7-17)14-25-11-3-10-21-25/h3,10-11,15-17H,1-2,4-9,12-14H2
• InChIKey: IOUFFWNKDKBYHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3143101
• LogD (pH = 7.4): 1.3145794
• Log P: 1.3145828
• Molar Refractivity: 115.2193 cm^3
• Polarizability: 39.16688 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.21
• LOG S: -2.92
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5