N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

• ChemBase ID: 829233
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(C(NC(=O)c2ccc(Cn3nc(cc3C)C)cc2)C2CC2)ncnn1CC
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H26N6O/c1-4-26-20(22-13-23-26)19(17-9-10-17)24-21(28)18-7-5-16(6-8-18)12-27-15(3)11-14(2)25-27/h5-8,11,13,17,19H,4,9-10,12H2,1-3H3,(H,24,28)
• InChIKey: CGOUUEVHKBBPMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.463072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4163423
• LogD (pH = 7.4): 2.4191127
• Log P: 2.4191484
• Molar Refractivity: 131.7433 cm^3
• Polarizability: 40.60947 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -3.58
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7