3-(4-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 610271
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1cn(nc1)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C16H19N5O2/c1-20(9-12-8-17-21(10-12)7-6-16(22)23)11-15-18-13-4-2-3-5-14(13)19-15/h2-5,8,10H,6-7,9,11H2,1H3,(H,18,19)(H,22,23)
• InChIKey: WNDVSNIFQACYDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}pyrazol-1-yl)propanoic acid
• Synonyms: 3-(4-{[(1H-benzimidazol-2-ylmethyl)(methyl)amino]methyl}-1H-pyrazol-1-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8988273
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2085549
• LogD (pH = 7.4): -1.9684421
• Log P: -1.1954693
• Molar Refractivity: 97.1382 cm^3
• Polarizability: 34.124355 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.28
• LOG S: -4.65
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 7