1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 540706
• Molecular Formular: C12H17ClN4O
• Molecular Mass: 268.74258
• Monoisotopic Mass: 268.10908886
• SMILES: N1(C(=O)Cn2ncc(c2)Cl)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Clc1cnn(c1)CC(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C12H17ClN4O/c13-9-3-15-17(4-9)7-12(18)16-5-10(8-1-2-8)11(14)6-16/h3-4,8,10-11H,1-2,5-7,14H2/t10-,11+/m1/s1
• InChIKey: VNMQXUUZAKALKK-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloropyrazol-1-yl)ethanone
• Synonyms: (3R*,4S*)-1-[(4-chloro-1H-pyrazol-1-yl)acetyl]-4-cyclopropyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9570792
• LogD (pH = 7.4): -1.952835
• Log P: 0.021946851
• Molar Refractivity: 79.7466 cm^3
• Polarizability: 26.932068 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.84
• LOG S: -1.88
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 3