N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 405867
• Molecular Formular: C20H25N5OS
• Molecular Mass: 383.5104
• Monoisotopic Mass: 383.17798145
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)c2c(nn(c2)CCC)C)CCC1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC1CCCN(C1)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C20H25N5OS/c1-3-10-25-13-16(14(2)23-25)19(26)21-15-7-6-11-24(12-15)20-22-17-8-4-5-9-18(17)27-20/h4-5,8-9,13,15H,3,6-7,10-12H2,1-2H3,(H,21,26)
• InChIKey: OACVPLBDEWSKAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-methyl-1-propylpyrazole-4-carboxamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.585596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.685334
• LogD (pH = 7.4): 3.6859202
• Log P: 3.6859279
• Molar Refractivity: 119.0734 cm^3
• Polarizability: 41.674034 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.14
• LOG S: -6.67
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3