4-(4-methyl-1H-pyrazol-1-yl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidine-4-carboxylic acid

• ChemBase ID: 630931
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2sc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)Cc1ccc(s1)c1n[nH]cc1)C(=O)O
• InChI: InChI=1S/C18H21N5O2S/c1-13-10-20-23(11-13)18(17(24)25)5-8-22(9-6-18)12-14-2-3-16(26-14)15-4-7-19-21-15/h2-4,7,10-11H,5-6,8-9,12H2,1H3,(H,19,21)(H,24,25)
• InChIKey: DPXOBJCOOFRIAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1H-pyrazol-1-yl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(4-methylpyrazol-1-yl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidine-4-carboxylic acid
• Synonyms: 4-(4-methyl-1H-pyrazol-1-yl)-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.938187
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.11867732
• LogD (pH = 7.4): -0.11842371
• Log P: -0.112290725
• Molar Refractivity: 111.3163 cm^3
• Polarizability: 39.126564 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.2
• LOG S: -5.86
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5