N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 863394
• Molecular Formular: C18H23ClN4O
• Molecular Mass: 346.85442
• Monoisotopic Mass: 346.15603906
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)c1c(C2CNCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C18H23ClN4O/c1-12-17(19)13(2)23(22-12)10-9-21-18(24)16-6-4-3-5-15(16)14-7-8-20-11-14/h3-6,14,20H,7-11H2,1-2H3,(H,21,24)
• InChIKey: HJKZXILMFSNYOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159416
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2846577
• LogD (pH = 7.4): -0.9202697
• Log P: 1.9505693
• Molar Refractivity: 108.3145 cm^3
• Polarizability: 36.759186 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.43
• LOG S: -3.8
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5