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

• ChemBase ID: 407086
• Molecular Formular: C16H20ClN5O
• Molecular Mass: 333.8159
• Monoisotopic Mass: 333.13563797
• SMILES: c1(cc([nH]n1)N)C(=O)NCC(N1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(N1CCCC1)CNC(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C16H20ClN5O/c17-12-5-3-11(4-6-12)14(22-7-1-2-8-22)10-19-16(23)13-9-15(18)21-20-13/h3-6,9,14H,1-2,7-8,10H2,(H,19,23)(H3,18,20,21)
• InChIKey: CNUQHAVBIHCCTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.784023
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.024526611
• LogD (pH = 7.4): 1.538559
• Log P: 1.8106884
• Molar Refractivity: 91.9499 cm^3
• Polarizability: 34.437996 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.37
• LOG S: -1.95
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5