5-(1H-indol-1-ylmethyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 331161
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCCN1C(=O)CCCC1
• Canonical SMILES: O=C1CCCCN1CCNC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C20H23N5O2/c26-19-7-3-4-10-24(19)12-9-21-20(27)17-13-16(22-23-17)14-25-11-8-15-5-1-2-6-18(15)25/h1-2,5-6,8,11,13H,3-4,7,9-10,12,14H2,(H,21,27)(H,22,23)
• InChIKey: ZLYMJVOSWIHZKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-1-ylmethyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(indol-1-ylmethyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-indol-1-ylmethyl)-N-[2-(2-oxo-1-piperidinyl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.693776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6213447
• LogD (pH = 7.4): 1.6006212
• Log P: 1.6216192
• Molar Refractivity: 103.6084 cm^3
• Polarizability: 39.902306 Å^3
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -4.81
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 6