4-methyl-6-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 407211
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: n1c(sc2c1c(cc(C(=O)N1CC(c3[nH]ncc3)CCC1)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C17H19N5OS/c1-10-7-12(8-14-15(10)20-17(18)24-14)16(23)22-6-2-3-11(9-22)13-4-5-19-21-13/h4-5,7-8,11H,2-3,6,9H2,1H3,(H2,18,20)(H,19,21)
• InChIKey: DYCYFWMMQWNRBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-methyl-6-[3-(2H-pyrazol-3-yl)piperidine-1-carbonyl]-1,3-benzothiazol-2-amine
• Synonyms: 4-methyl-6-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2072132
• LogD (pH = 7.4): 2.238768
• Log P: 2.239187
• Molar Refractivity: 95.5441 cm^3
• Polarizability: 36.231056 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.23
• LOG S: -2.74
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 2