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

• ChemBase ID: 781950
• Molecular Formular: C20H31N5O
• Molecular Mass: 357.49304
• Monoisotopic Mass: 357.25286064
• SMILES: n1(c(nnc1C1CCN(C(=O)C2(CC2)C)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: O=C(C1(C)CC1)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C20H31N5O/c1-20(8-9-20)19(26)24-12-6-15(7-13-24)18-22-21-17(25(18)16-4-5-16)14-23-10-2-3-11-23/h15-16H,2-14H2,1H3
• InChIKey: SAWJFXWQBVZCLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.21
• LOG S: -2.84
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -0.38095215
• LogD (pH = 7.4): 1.0160007
• Log P: 1.1763208
• Molar Refractivity: 103.086 cm^3
• Polarizability: 39.152054 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0