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

• ChemBase ID: 623051
• Molecular Formular: C19H33N5O2
• Molecular Mass: 363.49762
• Monoisotopic Mass: 363.26342532
• SMILES: n1(c(nnc1C1CCN(C(=O)OCCCC)CC1)CN1CCCC1)CC
• Canonical SMILES: CCCCOC(=O)N1CCC(CC1)c1nnc(n1CC)CN1CCCC1
• InChI: InChI=1S/C19H33N5O2/c1-3-5-14-26-19(25)23-12-8-16(9-13-23)18-21-20-17(24(18)4-2)15-22-10-6-7-11-22/h16H,3-15H2,1-2H3
• InChIKey: KOCSCIDFWJXVJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC Traditional name: butyl 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• Synonyms: butyl 4-[4-ethyl-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): 0.12602621
• LogD (pH = 7.4): 1.5172875
• Log P: 1.6749439
• Molar Refractivity: 104.2204 cm^3
• Polarizability: 39.467842 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.55
• LOG S: -3.02
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 8