(3R,4S)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-cyclopropylpyrrolidin-3-amine

• ChemBase ID: 451285
• Molecular Formular: C12H19ClN4
• Molecular Mass: 254.75906
• Monoisotopic Mass: 254.12982431
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C12H19ClN4/c1-7-12(13)11(16-15-7)6-17-4-9(8-2-3-8)10(14)5-17/h8-10H,2-6,14H2,1H3,(H,15,16)/t9-,10+/m1/s1
• InChIKey: KGADXLOGIRENHV-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.743364
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4170578
• LogD (pH = 7.4): -1.3976156
• Log P: 0.772646
• Molar Refractivity: 69.8421 cm^3
• Polarizability: 27.130655 Å^3
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.39
• LOG S: -1.24
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 3