N-methyl-3-(morpholine-4-carbonyl)-1-propyl-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 840068
• Molecular Formular: C20H29N5O2S
• Molecular Mass: 403.54156
• Monoisotopic Mass: 403.20419619
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N(Cc1ncsc1)C)C(=O)N1CCOCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1cscn1)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H29N5O2S/c1-3-6-25-18-5-4-16(23(2)12-15-13-28-14-21-15)11-17(18)19(22-25)20(26)24-7-9-27-10-8-24/h13-14,16H,3-12H2,1-2H3
• InChIKey: NJOMACGRVKBVRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(morpholine-4-carbonyl)-1-propyl-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-methyl-3-(morpholine-4-carbonyl)-1-propyl-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-methyl-3-(4-morpholinylcarbonyl)-1-propyl-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.037434876
• LogD (pH = 7.4): 1.5326049
• Log P: 1.7488922
• Molar Refractivity: 122.0171 cm^3
• Polarizability: 41.851147 Å^3
• Polar Surface Area: 63.49 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: 1.17
• LOG S: -2.69
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4