N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 741566
• Molecular Formular: C21H31N5O2S
• Molecular Mass: 417.56814
• Monoisotopic Mass: 417.21984626
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N(Cc1onc(c1)C)C)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1onc(c1)C)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H31N5O2S/c1-4-7-26-19-6-5-16(24(3)14-17-12-15(2)23-28-17)13-18(19)20(22-26)21(27)25-8-10-29-11-9-25/h12,16H,4-11,13-14H2,1-3H3
• InChIKey: GENMVPOBZNKGRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-1-propyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.49880412
• LogD (pH = 7.4): 1.2690538
• Log P: 2.0042033
• Molar Refractivity: 129.5275 cm^3
• Polarizability: 44.171284 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.35
• LOG S: -4.32
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4