3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-yl]urea

• ChemBase ID: 331245
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)C[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)C(=O)c1ccc(o1)Cn1cccn1)C
• InChI: InChI=1S/C19H27N5O3/c1-13(2)15-11-23(12-16(15)21-19(26)22(3)4)18(25)17-7-6-14(27-17)10-24-9-5-8-20-24/h5-9,13,15-16H,10-12H2,1-4H3,(H,21,26)/t15-,16+/m0/s1
• InChIKey: MXCAJLMYWBXTEU-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.575792
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6984835
• LogD (pH = 7.4): 0.69860023
• Log P: 0.6986018
• Molar Refractivity: 112.7105 cm^3
• Polarizability: 38.283703 Å^3
• Polar Surface Area: 83.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.79
• Polar Surface Area: 83.61 Å^2
• Rotatable Bonds: 5