1-{4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-2-methoxyphenoxy}-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase ID: 696544
• Molecular Formular: C22H32N4O3S
• Molecular Mass: 432.57948
• Monoisotopic Mass: 432.2195119
• SMILES: n1[nH]c2c(c1CNCc1cc(c(OCC(CN3CCSCC3)O)cc1)OC)CCC2
• Canonical SMILES: COc1cc(CNCc2n[nH]c3c2CCC3)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C22H32N4O3S/c1-28-22-11-16(12-23-13-20-18-3-2-4-19(18)24-25-20)5-6-21(22)29-15-17(27)14-26-7-9-30-10-8-26/h5-6,11,17,23,27H,2-4,7-10,12-15H2,1H3,(H,24,25)
• InChIKey: JIRZNFIOGJFEHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-2-methoxyphenoxy}-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-{4-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-2-methoxyphenoxy}-3-(thiomorpholin-4-yl)propan-2-ol
• Synonyms: 1-(2-methoxy-4-{[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}phenoxy)-3-(4-thiomorpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.05937
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.457986
• LogD (pH = 7.4): 0.9242001
• Log P: 1.8476287
• Molar Refractivity: 122.2646 cm^3
• Polarizability: 47.140995 Å^3
• Polar Surface Area: 82.64 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.98
• LOG S: -3.27
• Polar Surface Area: 82.64 Å^2
• Rotatable Bonds: 9