N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 437810
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(C(NC(=O)c2cc(CCC(O)(C)C)ccc2)C2CC2)ncnn1C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC(c1ncnn1C)C1CC1
• InChI: InChI=1S/C19H26N4O2/c1-19(2,25)10-9-13-5-4-6-15(11-13)18(24)22-16(14-7-8-14)17-20-12-21-23(17)3/h4-6,11-12,14,16,25H,7-10H2,1-3H3,(H,22,24)
• InChIKey: GTVJKXADANDKJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[cyclopropyl(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.71547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2420669
• LogD (pH = 7.4): 2.242107
• Log P: 2.2421076
• Molar Refractivity: 108.9664 cm^3
• Polarizability: 36.833813 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.24
• LOG S: -2.76
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7