1-[4-({[3-(1H-indazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase ID: 604363
• Molecular Formular: C25H36N4O3
• Molecular Mass: 440.57834
• Monoisotopic Mass: 440.27874103
• SMILES: n1n(c2c(c1)cccc2)CCCNCc1cc(c(OCC(CN(C(C)C)C)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCCn2ncc3c2cccc3)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C25H36N4O3/c1-19(2)28(3)17-22(30)18-32-24-11-10-20(14-25(24)31-4)15-26-12-7-13-29-23-9-6-5-8-21(23)16-27-29/h5-6,8-11,14,16,19,22,26,30H,7,12-13,15,17-18H2,1-4H3
• InChIKey: PBDZFFFJQGWKQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[3-(1H-indazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC Traditional name: 1-[4-({[3-(indazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]propan-2-ol
• Synonyms: 1-[4-({[3-(1H-indazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079119
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.8043394
• LogD (pH = 7.4): -1.2876747
• Log P: 2.6863632
• Molar Refractivity: 139.5669 cm^3
• Polarizability: 51.294563 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.26
• LOG S: -3.77
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 11