N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 757897
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)NC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(c1cc([nH]n1)c1ccc(cc1)C)NC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H21N3O/c1-12-2-5-14(6-3-12)17-10-18(22-21-17)19(23)20-11-16-9-13-4-7-15(16)8-13/h2-7,10,13,15-16H,8-9,11H2,1H3,(H,20,23)(H,21,22)/t13-,15+,16+/m1/s1
• InChIKey: XEBBWTYFWZCWAW-KBMXLJTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.100636
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2362416
• LogD (pH = 7.4): 3.2279935
• Log P: 3.2363496
• Molar Refractivity: 92.959 cm^3
• Polarizability: 35.738113 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.86
• LOG S: -3.88
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4