1-(2-aminoethyl)-N-[2-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 779632
• Molecular Formular: C17H23ClN6O
• Molecular Mass: 362.85712
• Monoisotopic Mass: 362.16218707
• SMILES: c1(nnn(c1)CCN)C(=O)NCC(c1c(Cl)cccc1)N1CCCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCC(c1ccccc1Cl)N1CCCC1
• InChI: InChI=1S/C17H23ClN6O/c18-14-6-2-1-5-13(14)16(23-8-3-4-9-23)11-20-17(25)15-12-24(10-7-19)22-21-15/h1-2,5-6,12,16H,3-4,7-11,19H2,(H,20,25)
• InChIKey: PLUWDPYNJQCHRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[2-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[2-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.709177
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2945118
• LogD (pH = 7.4): -0.9260334
• Log P: 1.4961398
• Molar Refractivity: 109.519 cm^3
• Polarizability: 37.564068 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.08
• LOG S: -3.09
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 7