N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-4-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 521630
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N(CCN(C2CCCC2)C)C)cc1
• Canonical SMILES: CN(C1CCCC1)CCN(C(=O)c1ccc(cc1)c1n[nH]cn1)C
• InChI: InChI=1S/C18H25N5O/c1-22(16-5-3-4-6-16)11-12-23(2)18(24)15-9-7-14(8-10-15)17-19-13-20-21-17/h7-10,13,16H,3-6,11-12H2,1-2H3,(H,19,20,21)
• InChIKey: LUTDPOSFKIIUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-4-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-4-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-4-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.71409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.95501316
• LogD (pH = 7.4): 0.50907856
• Log P: 1.8265119
• Molar Refractivity: 107.6347 cm^3
• Polarizability: 36.731323 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -3.3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6