2-chloro-N-(cyclopropylmethyl)-N-(propan-2-yl)-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 324200
• Molecular Formular: C16H19ClN4O
• Molecular Mass: 318.80126
• Monoisotopic Mass: 318.12473893
• SMILES: C(=O)(c1c(cc(n2cnnc2)cc1)Cl)N(CC1CC1)C(C)C
• Canonical SMILES: CC(N(C(=O)c1ccc(cc1Cl)n1cnnc1)CC1CC1)C
• InChI: InChI=1S/C16H19ClN4O/c1-11(2)21(8-12-3-4-12)16(22)14-6-5-13(7-15(14)17)20-9-18-19-10-20/h5-7,9-12H,3-4,8H2,1-2H3
• InChIKey: WENKCZSECDSYER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(cyclopropylmethyl)-N-(propan-2-yl)-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: 2-chloro-N-(cyclopropylmethyl)-N-isopropyl-4-(1,2,4-triazol-4-yl)benzamide
• Synonyms: 2-chloro-N-(cyclopropylmethyl)-N-isopropyl-4-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.23182
• LogD (pH = 7.4): 2.2319543
• Log P: 2.231956
• Molar Refractivity: 99.0086 cm^3
• Polarizability: 33.421097 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.42
• LOG S: -3.59
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5