3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)carbamoyl]amino}-N-(2-methylpropyl)benzamide

• ChemBase ID: 728244
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)Nc1cc(C(=O)NCC(C)C)ccc1)C
• Canonical SMILES: CC(CNC(=O)c1cccc(c1)NC(=O)N(Cc1n[nH]c2c1CCCC2)C)C
• InChI: InChI=1S/C21H29N5O2/c1-14(2)12-22-20(27)15-7-6-8-16(11-15)23-21(28)26(3)13-19-17-9-4-5-10-18(17)24-25-19/h6-8,11,14H,4-5,9-10,12-13H2,1-3H3,(H,22,27)(H,23,28)(H,24,25)
• InChIKey: WZZRUFGHUBRJIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)carbamoyl]amino}-N-(2-methylpropyl)benzamide
• IUPAC Traditional name: 3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)carbamoyl]amino}-N-(2-methylpropyl)benzamide
• Synonyms: N-isobutyl-3-({[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]carbonyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.037943
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.969747
• LogD (pH = 7.4): 2.9698567
• Log P: 2.9698591
• Molar Refractivity: 112.4019 cm^3
• Polarizability: 41.270153 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.92
• LOG S: -4.49
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6