1-[3-cyclopentyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase ID: 781154
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(C2(CC2)C(=O)N)nc(nn1c1cc2sc(nc2cc1)C)C1CCCC1
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)n1nc(nc1C1(CC1)C(=O)N)C1CCCC1
• InChI: InChI=1S/C19H21N5OS/c1-11-21-14-7-6-13(10-15(14)26-11)24-18(19(8-9-19)17(20)25)22-16(23-24)12-4-2-3-5-12/h6-7,10,12H,2-5,8-9H2,1H3,(H2,20,25)
• InChIKey: WWLNJXHNZBIYPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-cyclopentyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-[5-cyclopentyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
• Synonyms: 1-[3-cyclopentyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.553964
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5943105
• LogD (pH = 7.4): 3.5981407
• Log P: 3.5981896
• Molar Refractivity: 100.2111 cm^3
• Polarizability: 39.8121 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.63
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 4