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

• ChemBase ID: 542251
• Molecular Formular: C24H30N4O2S
• Molecular Mass: 438.5856
• Monoisotopic Mass: 438.20894722
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1sc2c(c1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1cc2c(s1)cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H30N4O2S/c1-2-9-28-21-8-7-18(25-16-19-14-17-5-3-4-6-22(17)31-19)15-20(21)23(26-28)24(29)27-10-12-30-13-11-27/h3-6,14,18,25H,2,7-13,15-16H2,1H3
• InChIKey: VRIBVEAHSKKARZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-2-ylmethyl)-3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-(1-benzothiophen-2-ylmethyl)-3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-(1-benzothien-2-ylmethyl)-3-(4-morpholinylcarbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.50579184
• LogD (pH = 7.4): 1.7807064
• Log P: 3.6340437
• Molar Refractivity: 135.1604 cm^3
• Polarizability: 48.355385 Å^3
• Polar Surface Area: 59.39 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: 3.39
• LOG S: -5.52
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4