N-(1,3-benzothiazol-2-ylmethyl)-3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 426034
• Molecular Formular: C24H31N5OS
• Molecular Mass: 437.60084
• Monoisotopic Mass: 437.22493164
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N1CCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N1CCCCC1
• InChI: InChI=1S/C24H31N5OS/c1-2-12-29-20-11-10-17(25-16-22-26-19-8-4-5-9-21(19)31-22)15-18(20)23(27-29)24(30)28-13-6-3-7-14-28/h4-5,8-9,17,25H,2-3,6-7,10-16H2,1H3
• InChIKey: PTCTWNSPNGCHGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-ylmethyl)-3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-(1,3-benzothiazol-2-ylmethyl)-3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-3-(1-piperidinylcarbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 3.32
• LOG S: -6.2
• Polar Surface Area: 63.05 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4428524
• LogD (pH = 7.4): 3.1769872
• Log P: 3.9078386
• Molar Refractivity: 135.5014 cm^3
• Polarizability: 48.637424 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6