3-[3-({[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 369685
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: n1(cc(c2c1cccc2)CNCCc1c2c(n[nH]1)CCCC2)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C21H27N5O/c22-21(27)10-12-26-14-15(16-5-2-4-8-20(16)26)13-23-11-9-19-17-6-1-3-7-18(17)24-25-19/h2,4-5,8,14,23H,1,3,6-7,9-13H2,(H2,22,27)(H,24,25)
• InChIKey: ODWSVPHTFHYCLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-[3-({[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.024515
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1142093
• LogD (pH = 7.4): -0.29255852
• Log P: 2.0968742
• Molar Refractivity: 107.9967 cm^3
• Polarizability: 42.125343 Å^3
• Polar Surface Area: 88.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.94
• LOG S: -3.52
• Polar Surface Area: 88.73 Å^2
• Rotatable Bonds: 8