N-cyclopropyl-3-(1H-pyrazol-1-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase ID: 787148
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(n2nccc2)ccc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H23N5O/c1-14-19(15(2)23(3)22-14)13-24(17-8-9-17)20(26)16-6-4-7-18(12-16)25-11-5-10-21-25/h4-7,10-12,17H,8-9,13H2,1-3H3
• InChIKey: CXJKINNSNDKOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-(1H-pyrazol-1-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC Traditional name: N-cyclopropyl-3-(pyrazol-1-yl)-N-[(trimethylpyrazol-4-yl)methyl]benzamide
• Synonyms: N-cyclopropyl-3-(1H-pyrazol-1-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3037577
• LogD (pH = 7.4): 2.305859
• Log P: 2.305886
• Molar Refractivity: 113.7599 cm^3
• Polarizability: 38.55721 Å^3
• Polar Surface Area: 55.95 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: 2.23
• LOG S: -3.65
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5