N-[1-(3-chlorophenyl)cyclopropyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 599594
• Molecular Formular: C20H18ClN3O
• Molecular Mass: 351.82942
• Monoisotopic Mass: 351.11383989
• SMILES: C1(NC(=O)c2cc(Cn3nccc3)ccc2)(CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C1(CC1)NC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H18ClN3O/c21-18-7-2-6-17(13-18)20(8-9-20)23-19(25)16-5-1-4-15(12-16)14-24-11-3-10-22-24/h1-7,10-13H,8-9,14H2,(H,23,25)
• InChIKey: VHYPNMLVUHGKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-chlorophenyl)cyclopropyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[1-(3-chlorophenyl)cyclopropyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[1-(3-chlorophenyl)cyclopropyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2065325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.917623
• LogD (pH = 7.4): 3.9177449
• Log P: 3.9177463
• Molar Refractivity: 110.0673 cm^3
• Polarizability: 37.56819 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: 3.0
• LOG S: -4.33
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5