1-(2-aminoethyl)-N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 380769
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1c(OC)cccc1)C1CCCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(C1CCCC1)Cc1ccccc1OC
• InChI: InChI=1S/C18H25N5O2/c1-25-17-9-5-2-6-14(17)12-23(15-7-3-4-8-15)18(24)16-13-22(11-10-19)21-20-16/h2,5-6,9,13,15H,3-4,7-8,10-12,19H2,1H3
• InChIKey: GCXZSZXVRNPWPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-cyclopentyl-N-(2-methoxybenzyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1714033
• LogD (pH = 7.4): -0.34365854
• Log P: 1.8285927
• Molar Refractivity: 107.257 cm^3
• Polarizability: 36.67241 Å^3
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.44
• LOG S: -2.08
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 7