N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 421723
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: n1(nccc1)Cc1cc(C(=O)NC[C@H]2[C@H]3C=C[C@H](C3)C2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H21N3O/c23-19(20-12-18-10-14-5-6-16(18)9-14)17-4-1-3-15(11-17)13-22-8-2-7-21-22/h1-8,11,14,16,18H,9-10,12-13H2,(H,20,23)/t14-,16+,18+/m1/s1
• InChIKey: QGHATECCBQSZTM-HFTRVMKXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.922011
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.617877
• LogD (pH = 7.4): 2.617999
• Log P: 2.6180005
• Molar Refractivity: 103.1047 cm^3
• Polarizability: 34.35411 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.48
• LOG S: -3.56
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5