N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5-cyclopropyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 553690
• Molecular Formular: C19H23ClN4O
• Molecular Mass: 358.86512
• Monoisotopic Mass: 358.15603906
• SMILES: c1(n[nH]c(c1)C1CC1)C(=O)NCC(N1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(N1CCCC1)CNC(=O)c1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C19H23ClN4O/c20-15-7-5-14(6-8-15)18(24-9-1-2-10-24)12-21-19(25)17-11-16(22-23-17)13-3-4-13/h5-8,11,13,18H,1-4,9-10,12H2,(H,21,25)(H,22,23)
• InChIKey: HHTCHNLJKHJPSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5-cyclopropyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5-cyclopropyl-1H-pyrazole-3-carboxamide
• Synonyms: N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-cyclopropyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.380532
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3531595
• LogD (pH = 7.4): 2.9069648
• Log P: 3.173654
• Molar Refractivity: 100.3393 cm^3
• Polarizability: 38.003067 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.72
• LOG S: -3.29
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6