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

• ChemBase ID: 729008
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)OCC)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C18H29N5O2/c1-2-25-18(24)22-11-7-14(8-12-22)17-20-19-16(23(17)15-5-6-15)13-21-9-3-4-10-21/h14-15H,2-13H2,1H3
• InChIKey: MRKSASHGQMQZBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.74066275
• LogD (pH = 7.4): 0.65628934
• Log P: 0.8166094
• Molar Refractivity: 97.558 cm^3
• Polarizability: 36.909126 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.94
• LOG S: -1.53
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6