methyl 3-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate

• ChemBase ID: 681569
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: n1(nc(cc1C)C)C1CN(Cc2cn(nc2)CCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C17H25N5O2/c1-13-8-14(2)22(19-13)16-4-6-20(12-16)10-15-9-18-21(11-15)7-5-17(23)24-3/h8-9,11,16H,4-7,10,12H2,1-3H3
• InChIKey: AZGMMTWWDJFJDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}pyrazol-1-yl)propanoate
• Synonyms: methyl 3-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]methyl}-1H-pyrazol-1-yl)propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6907808
• LogD (pH = 7.4): 0.0654926
• Log P: 0.712107
• Molar Refractivity: 114.3574 cm^3
• Polarizability: 35.132603 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.0
• LOG S: -1.46
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 7