1-[2-methoxy-5-({[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 733288
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: n1(nccc1)CCNCc1cc(OCC(CN2CCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CNCCn1cccn1
• InChI: InChI=1S/C20H30N4O3/c1-26-19-6-5-17(14-21-8-12-24-11-4-7-22-24)13-20(19)27-16-18(25)15-23-9-2-3-10-23/h4-7,11,13,18,21,25H,2-3,8-10,12,14-16H2,1H3
• InChIKey: ZYZHGLLVZJWNLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-5-({[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-methoxy-5-({[2-(pyrazol-1-yl)ethyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-[2-methoxy-5-({[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenoxy]-3-(1-pyrrolidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078951
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.8495517
• LogD (pH = 7.4): -1.6396253
• Log P: 1.23994
• Molar Refractivity: 116.7474 cm^3
• Polarizability: 41.202427 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.43
• LOG S: -2.08
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 10