1-(6-methoxypyridin-3-yl)-3-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

• ChemBase ID: 610425
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)Nc1cnc(cc1)OC)C
• Canonical SMILES: COc1ccc(cn1)NC(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C16H21N5O2/c1-21(10-14-12-5-3-4-6-13(12)19-20-14)16(22)18-11-7-8-15(23-2)17-9-11/h7-9H,3-6,10H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: PWJIBMRDPSUZJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxypyridin-3-yl)-3-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• IUPAC Traditional name: 1-(6-methoxypyridin-3-yl)-3-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• Synonyms: N'-(6-methoxypyridin-3-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.426118
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8701062
• LogD (pH = 7.4): 1.8703465
• Log P: 1.8703535
• Molar Refractivity: 89.3024 cm^3
• Polarizability: 32.716236 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -3.28
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 4