1-[3-({[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase ID: 830757
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CNCCc2c[nH]nc2)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CNCCc1c[nH]nc1
• InChI: InChI=1S/C24H30N4O2/c29-23(17-28-11-9-21-5-1-2-6-22(21)16-28)18-30-24-7-3-4-19(12-24)13-25-10-8-20-14-26-27-15-20/h1-7,12,14-15,23,25,29H,8-11,13,16-18H2,(H,26,27)
• InChIKey: NNXABXSZBZONLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-({[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[3-({[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.063008
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9338326
• LogD (pH = 7.4): -0.10278665
• Log P: 2.8439128
• Molar Refractivity: 120.728 cm^3
• Polarizability: 46.365013 Å^3
• Polar Surface Area: 73.41 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.53
• LOG S: -3.18
• Polar Surface Area: 73.41 Å^2
• Rotatable Bonds: 10