{[1-({1-[(1-methyl-1H-pyrrol-2-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methyl}urea

• ChemBase ID: 645619
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: n1nc(cn1CC1CCN(Cc2n(ccc2)C)CC1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1nnn(c1)CC1CCN(CC1)Cc1cccn1C
• InChI: InChI=1S/C16H25N7O/c1-21-6-2-3-15(21)12-22-7-4-13(5-8-22)10-23-11-14(19-20-23)9-18-16(17)24/h2-3,6,11,13H,4-5,7-10,12H2,1H3,(H3,17,18,24)
• InChIKey: QNBJNVKIPBFXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-({1-[(1-methyl-1H-pyrrol-2-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methyl}urea
• IUPAC Traditional name: [1-({1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methylurea
• Synonyms: N-{[1-({1-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.660955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8652573
• LogD (pH = 7.4): -1.1550231
• Log P: 0.14821272
• Molar Refractivity: 103.8048 cm^3
• Polarizability: 34.973858 Å^3
• Polar Surface Area: 94.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.4
• LOG S: -2.58
• Polar Surface Area: 94.0 Å^2
• Rotatable Bonds: 6