2-(1,3-benzothiazol-2-yl)-N-(1-propyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 629961
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(nc2c(s1)cccc2)C1N(C(=O)Nc2n(ncc2)CCC)CCC1
• Canonical SMILES: CCCn1nccc1NC(=O)N1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H21N5OS/c1-2-11-23-16(9-10-19-23)21-18(24)22-12-5-7-14(22)17-20-13-6-3-4-8-15(13)25-17/h3-4,6,8-10,14H,2,5,7,11-12H2,1H3,(H,21,24)
• InChIKey: BGYXMRBPTPCAIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yl)-N-(1-propyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-yl)-N-(2-propylpyrazol-3-yl)pyrrolidine-1-carboxamide
• Synonyms: 2-(1,3-benzothiazol-2-yl)-N-(1-propyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.198004
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.276754
• LogD (pH = 7.4): 3.2768614
• Log P: 3.2768636
• Molar Refractivity: 109.117 cm^3
• Polarizability: 38.28271 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -4.17
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4