2-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}pyridine-3-carboxylic acid

• ChemBase ID: 605158
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1c(C(=O)O)cccn1)C
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H20N4O2/c1-20(9-14-12(16(21)22)6-4-8-17-14)10-15-11-5-2-3-7-13(11)18-19-15/h4,6,8H,2-3,5,7,9-10H2,1H3,(H,18,19)(H,21,22)
• InChIKey: SEKXOCZHLKHVNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2531128
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46701565
• LogD (pH = 7.4): -1.5128186
• Log P: -0.3794247
• Molar Refractivity: 84.4693 cm^3
• Polarizability: 31.696247 Å^3
• Polar Surface Area: 82.11 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: 1.31
• LOG S: -2.51
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5