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

• ChemBase ID: 727098
• Molecular Formular: C23H29N5OS2
• Molecular Mass: 455.63926
• Monoisotopic Mass: 455.18135257
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H29N5OS2/c1-2-9-28-19-8-7-16(24-15-21-25-18-5-3-4-6-20(18)31-21)14-17(19)22(26-28)23(29)27-10-12-30-13-11-27/h3-6,16,24H,2,7-15H2,1H3
• InChIKey: GGUPBZBMIWUPMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 3.03
• LOG S: -6.16

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.953655
• LogD (pH = 7.4): 2.6877897
• Log P: 3.4186313
• Molar Refractivity: 138.7195 cm^3
• Polarizability: 49.85797 Å^3
• Polar Surface Area: 63.05 Å^2