1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

• ChemBase ID: 782218
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c12nn(nc1cccc2NC(=O)NCC(N1CCCC1)c1occc1)C
• Canonical SMILES: O=C(Nc1cccc2c1nn(n2)C)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C18H22N6O2/c1-23-21-14-7-4-6-13(17(14)22-23)20-18(25)19-12-15(16-8-5-11-26-16)24-9-2-3-10-24/h4-8,11,15H,2-3,9-10,12H2,1H3,(H2,19,20,25)
• InChIKey: JKEHYGLTLRLOCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea
• IUPAC Traditional name: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-(2-methyl-1,2,3-benzotriazol-4-yl)urea
• Synonyms: N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-N'-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.500492
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44446996
• LogD (pH = 7.4): 1.2974539
• Log P: 1.8833529
• Molar Refractivity: 110.2664 cm^3
• Polarizability: 38.00862 Å^3
• Polar Surface Area: 88.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.98
• LOG S: -3.48
• Polar Surface Area: 88.22 Å^2
• Rotatable Bonds: 5