3-(1H-1,2,3-benzotriazol-4-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]urea

• ChemBase ID: 719308
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: n1nc2c(NC(=O)NCC(N3CCOCC3)c3ncccc3)cccc2[nH]1
• Canonical SMILES: O=C(Nc1cccc2c1nn[nH]2)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C18H21N7O2/c26-18(21-14-5-3-6-15-17(14)23-24-22-15)20-12-16(13-4-1-2-7-19-13)25-8-10-27-11-9-25/h1-7,16H,8-12H2,(H2,20,21,26)(H,22,23,24)
• InChIKey: HOKBUROWMBMBJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.489932
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.9435813
• LogD (pH = 7.4): 0.9952176
• Log P: 1.029496
• Molar Refractivity: 101.2669 cm^3
• Polarizability: 39.18175 Å^3
• Polar Surface Area: 108.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.09
• LOG S: -1.97
• Polar Surface Area: 108.06 Å^2
• Rotatable Bonds: 5