(3R,4S)-1-(4-chloro-3-methyl-1H-pyrazole-5-carbonyl)-4-cyclopropylpyrrolidin-3-amine

• ChemBase ID: 735999
• Molecular Formular: C12H17ClN4O
• Molecular Mass: 268.74258
• Monoisotopic Mass: 268.10908886
• SMILES: c1(C(=O)N2C[C@H](C3CC3)[C@H](C2)N)c(c(n[nH]1)C)Cl
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1[nH]nc(c1Cl)C
• InChI: InChI=1S/C12H17ClN4O/c1-6-10(13)11(16-15-6)12(18)17-4-8(7-2-3-7)9(14)5-17/h7-9H,2-5,14H2,1H3,(H,15,16)/t8-,9+/m1/s1
• InChIKey: KQMQWZBAKGFDBU-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(4-chloro-3-methyl-1H-pyrazole-5-carbonyl)-4-cyclopropylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(4-chloro-5-methyl-2H-pyrazole-3-carbonyl)-4-cyclopropylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)carbonyl]-4-cyclopropyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.243519
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8310847
• LogD (pH = 7.4): -1.766534
• Log P: -1.0413642
• Molar Refractivity: 70.1712 cm^3
• Polarizability: 26.672602 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.33
• LOG S: -2.75
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2