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

• ChemBase ID: 387907
• Molecular Formular: C24H31N5O
• Molecular Mass: 405.53584
• Monoisotopic Mass: 405.25286064
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1[nH]c2c(c1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1cc2c([nH]1)cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C24H31N5O/c1-2-11-29-22-10-9-18(25-16-19-14-17-7-3-4-8-21(17)26-19)15-20(22)23(27-29)24(30)28-12-5-6-13-28/h3-4,7-8,14,18,25-26H,2,5-6,9-13,15-16H2,1H3
• InChIKey: SSVAGPINIDROOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.665768
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1947332
• LogD (pH = 7.4): 1.6037308
• Log P: 3.2686405
• Molar Refractivity: 131.4667 cm^3
• Polarizability: 46.714 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.36
• LOG S: -6.04
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 4