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

• ChemBase ID: 539325
• Molecular Formular: C21H29N5OS
• Molecular Mass: 399.55286
• Monoisotopic Mass: 399.20928157
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1cnccc1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1cccnc1)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H29N5OS/c1-2-8-26-19-6-5-17(23-15-16-4-3-7-22-14-16)13-18(19)20(24-26)21(27)25-9-11-28-12-10-25/h3-4,7,14,17,23H,2,5-6,8-13,15H2,1H3
• InChIKey: JHXWZPZRBQLGBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0746489
• LogD (pH = 7.4): 0.36110586
• Log P: 1.9875664
• Molar Refractivity: 126.1649 cm^3
• Polarizability: 43.663628 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.13
• LOG S: -4.83
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4