N-(1H-indol-3-yl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 605678
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)Nc1c2c([nH]c1)cccc2
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)Nc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H18N4OS/c22-17(20-14-9-18-13-6-2-1-5-12(13)14)15-10-19-16(23-15)11-21-7-3-4-8-21/h1-2,5-6,9-10,18H,3-4,7-8,11H2,(H,20,22)
• InChIKey: KQTIGOLVAYMPAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-3-yl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-(1H-indol-3-yl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• Synonyms: N-1H-indol-3-yl-2-(1-pyrrolidinylmethyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.232963
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3896351
• LogD (pH = 7.4): 2.3303268
• Log P: 2.3754854
• Molar Refractivity: 93.0812 cm^3
• Polarizability: 35.941185 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.21
• LOG S: -3.46
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4