N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butanamide

• ChemBase ID: 703456
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCCn1nc(cc1C)C)C1CC1)C1CCCC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C1CCCC1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C21H34N4O/c1-15-12-16(2)25(23-15)11-5-8-21(26)22-20-14-24(18-6-3-4-7-18)13-19(20)17-9-10-17/h12,17-20H,3-11,13-14H2,1-2H3,(H,22,26)/t19-,20+/m1/s1
• InChIKey: BDABCDDJKIZPIJ-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-4-(3,5-dimethylpyrazol-1-yl)butanamide
• Synonyms: N-[(3R*,4S*)-1-cyclopentyl-4-cyclopropyl-3-pyrrolidinyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.781737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2139629
• LogD (pH = 7.4): -0.113242105
• Log P: 2.2211618
• Molar Refractivity: 115.7232 cm^3
• Polarizability: 40.6731 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -4.3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7