(1R,3S)-3-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase ID: 816975
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: n1(c(cc(n1)C)CNC(=O)[C@@H]1C[C@H](C(=O)O)CC1)C
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)C(=O)O)NCc1cc(nn1C)C
• InChI: InChI=1S/C13H19N3O3/c1-8-5-11(16(2)15-8)7-14-12(17)9-3-4-10(6-9)13(18)19/h5,9-10H,3-4,6-7H2,1-2H3,(H,14,17)(H,18,19)/t9-,10+/m0/s1
• InChIKey: VKUJLYHLEPBNKX-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1R,3S)-3-{[(2,5-dimethylpyrazol-3-yl)methyl]carbamoyl}cyclopentane-1-carboxylic acid
• Synonyms: (1R*,3S*)-3-({[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]amino}carbonyl)cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9249558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.369007
• LogD (pH = 7.4): -2.9509706
• Log P: -0.0021343003
• Molar Refractivity: 80.1887 cm^3
• Polarizability: 26.451286 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.67
• LOG S: -1.87
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4