3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-3-yl]urea

• ChemBase ID: 717323
• Molecular Formular: C18H27N5OS
• Molecular Mass: 361.50488
• Monoisotopic Mass: 361.19363151
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1sc(c2n[nH]cc2)cc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)Cc1ccc(s1)c1cc[nH]n1)C
• InChI: InChI=1S/C18H27N5OS/c1-12(2)14-10-23(11-16(14)20-18(24)22(3)4)9-13-5-6-17(25-13)15-7-8-19-21-15/h5-8,12,14,16H,9-11H2,1-4H3,(H,19,21)(H,20,24)/t14-,16+/m0/s1
• InChIKey: NYEOJLYEGNCLMI-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-[(3S,4R)-4-isopropyl-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-((3S*,4R*)-4-isopropyl-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-3-pyrrolidinyl)-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.310667
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5713072
• LogD (pH = 7.4): 1.133121
• Log P: 2.4562724
• Molar Refractivity: 101.7226 cm^3
• Polarizability: 40.149372 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: 2.69
• LOG S: -4.13
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 5