1-[(4-methylphenyl)amino]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide

• ChemBase ID: 523900
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: c1(n(cnn1)CCC)CNC(=O)C1(Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: CCCn1cnnc1CNC(=O)C1(CCCC1)Nc1ccc(cc1)C
• InChI: InChI=1S/C19H27N5O/c1-3-12-24-14-21-23-17(24)13-20-18(25)19(10-4-5-11-19)22-16-8-6-15(2)7-9-16/h6-9,14,22H,3-5,10-13H2,1-2H3,(H,20,25)
• InChIKey: YGIVRMPVDQGDSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)amino]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide
• IUPAC Traditional name: 1-[(4-methylphenyl)amino]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide
• Synonyms: 1-[(4-methylphenyl)amino]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.190434
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2576663
• LogD (pH = 7.4): 2.2587214
• Log P: 2.2587354
• Molar Refractivity: 101.8294 cm^3
• Polarizability: 37.574795 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.97
• LOG S: -3.38
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7