3,3-dimethyl-1-[(3S,4R)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase ID: 568709
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C20H29N5O/c1-14(2)17-12-25(13-18(17)22-20(26)24(3)4)11-16-10-21-23-19(16)15-8-6-5-7-9-15/h5-10,14,17-18H,11-13H2,1-4H3,(H,21,23)(H,22,26)/t17-,18+/m0/s1
• InChIKey: HEFYNDSUIWIGRS-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-[(3S,4R)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-[(3S,4R)-4-isopropyl-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-{(3S*,4R*)-4-isopropyl-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-pyrrolidinyl}-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.422386
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4920684
• LogD (pH = 7.4): 1.2075105
• Log P: 2.5466847
• Molar Refractivity: 105.0486 cm^3
• Polarizability: 41.497677 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.87
• LOG S: -4.24
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 5