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

• ChemBase ID: 782613
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)c1ccc(n2cnnc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H20N6O/c1-14-19-8-9-23(14)11-18(6-7-18)10-20-17(25)15-2-4-16(5-3-15)24-12-21-22-13-24/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,20,25)
• InChIKey: GJELHOSYZVDXCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.434241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5643141
• LogD (pH = 7.4): 0.20481578
• Log P: 0.44817564
• Molar Refractivity: 106.4014 cm^3
• Polarizability: 36.019066 Å^3
• Polar Surface Area: 77.63 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: 0.29
• LOG S: -3.21
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6