2-{2-[5-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}carbamoyl)thiophen-2-yl]pyrrolidin-1-yl}acetic acid

• ChemBase ID: 357369
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: s1c(C2N(CC(=O)O)CCC2)ccc1C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: OC(=O)CN1CCCC1c1ccc(s1)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H22N4O3S/c23-17(24)10-22-8-2-5-14(22)15-6-7-16(26-15)18(25)19-9-13-11-3-1-4-12(11)20-21-13/h6-7,14H,1-5,8-10H2,(H,19,25)(H,20,21)(H,23,24)
• InChIKey: QCJIVJVHVLRLCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[5-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}carbamoyl)thiophen-2-yl]pyrrolidin-1-yl}acetic acid
• IUPAC Traditional name: {2-[5-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}carbamoyl)thiophen-2-yl]pyrrolidin-1-yl}acetic acid
• Synonyms: [2-(5-{[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]carbonyl}-2-thienyl)-1-pyrrolidinyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0152032
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.71006906
• LogD (pH = 7.4): -1.0915806
• Log P: -0.7062627
• Molar Refractivity: 99.2361 cm^3
• Polarizability: 37.153744 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.46
• LOG S: -4.92
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 6