N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 711032
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H20N6O/c1-13-19-8-9-24(13)11-18(6-7-18)10-20-17(25)15-5-3-2-4-14(15)16-21-12-22-23-16/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,20,25)(H,21,22,23)
• InChIKey: NORQOHFPCWGMTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.843869
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5760759
• LogD (pH = 7.4): 1.4121535
• Log P: 1.5383245
• Molar Refractivity: 106.5094 cm^3
• Polarizability: 36.019283 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.12
• LOG S: -3.06
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6