3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea

• ChemBase ID: 743550
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1nc2c(n1C)ccc(NC(=O)N(Cc1ccncc1)CC1OCCC1)c2
• Canonical SMILES: O=C(N(Cc1ccncc1)CC1CCCO1)Nc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C19H22N6O2/c1-24-18-5-4-15(11-17(18)22-23-24)21-19(26)25(13-16-3-2-10-27-16)12-14-6-8-20-9-7-14/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,21,26)
• InChIKey: GAZGXWJRBMDPKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
• IUPAC Traditional name: 3-(1-methyl-1,2,3-benzotriazol-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
• Synonyms: N'-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.796185
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5922705
• LogD (pH = 7.4): 1.7002438
• Log P: 1.701865
• Molar Refractivity: 113.3176 cm^3
• Polarizability: 39.40924 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.14
• LOG S: -2.0
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5