5-(1H-indol-1-ylmethyl)-N-[1-(1,3-thiazol-2-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 853784
• Molecular Formular: C19H19N5OS
• Molecular Mass: 365.45206
• Monoisotopic Mass: 365.13103125
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NC(c1nccs1)CC
• Canonical SMILES: CCC(c1nccs1)NC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C19H19N5OS/c1-2-15(19-20-8-10-26-19)21-18(25)16-11-14(22-23-16)12-24-9-7-13-5-3-4-6-17(13)24/h3-11,15H,2,12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: JZVDAZCULNSCTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-1-ylmethyl)-N-[1-(1,3-thiazol-2-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(indol-1-ylmethyl)-N-[1-(1,3-thiazol-2-yl)propyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-indol-1-ylmethyl)-N-[1-(1,3-thiazol-2-yl)propyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.647995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2517567
• LogD (pH = 7.4): 3.228958
• Log P: 3.2522278
• Molar Refractivity: 101.9877 cm^3
• Polarizability: 39.42395 Å^3
• Polar Surface Area: 75.6 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: 2.36
• LOG S: -3.88
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6