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

• ChemBase ID: 675358
• Molecular Formular: C23H29N5O
• Molecular Mass: 391.50926
• Monoisotopic Mass: 391.23721057
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1[nH]c2c(c1)cccc2)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1cc3c([nH]1)cccc3)CC2)C)N1CCCCC1
• InChI: InChI=1S/C23H29N5O/c1-27-21-10-9-17(24-15-18-13-16-7-3-4-8-20(16)25-18)14-19(21)22(26-27)23(29)28-11-5-2-6-12-28/h3-4,7-8,13,17,24-25H,2,5-6,9-12,14-15H2,1H3
• InChIKey: VJDLLRFMILUCIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-2-ylmethyl)-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-(1H-indol-2-ylmethyl)-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-(1H-indol-2-ylmethyl)-1-methyl-3-(1-piperidinylcarbonyl)-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): -0.24061775
• LogD (pH = 7.4): 1.1672168
• Log P: 2.833879
• Molar Refractivity: 126.7951 cm^3
• Polarizability: 44.869698 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -5.71
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 4