3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-yl]urea

• ChemBase ID: 786903
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)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)c1ccccc1c1nc[nH]n1)C
• InChI: InChI=1S/C19H26N6O2/c1-12(2)15-9-25(10-16(15)22-19(27)24(3)4)18(26)14-8-6-5-7-13(14)17-20-11-21-23-17/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,22,27)(H,20,21,23)/t15-,16+/m0/s1
• InChIKey: CNCXPJRASPUIRD-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.823596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6606221
• LogD (pH = 7.4): 1.6450928
• Log P: 1.6608644
• Molar Refractivity: 115.1987 cm^3
• Polarizability: 39.409595 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.43
• LOG S: -2.27
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 4