(3R,4S)-1-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-4-propylpyrrolidin-3-amine

• ChemBase ID: 684650
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1cc(n(n1)C)c1cccs1
• InChI: InChI=1S/C16H22N4OS/c1-3-5-11-9-20(10-12(11)17)16(21)13-8-14(19(2)18-13)15-6-4-7-22-15/h4,6-8,11-12H,3,5,9-10,17H2,1-2H3/t11-,12-/m0/s1
• InChIKey: CQSZUXFZVRDUKY-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-[1-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-{[1-methyl-5-(2-thienyl)-1H-pyrazol-3-yl]carbonyl}-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0309266
• LogD (pH = 7.4): -0.032886975
• Log P: 1.9490021
• Molar Refractivity: 99.4996 cm^3
• Polarizability: 35.03127 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.7
• LOG S: -2.12
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 4