N-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 499661
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCC(C)C)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCC(C)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H32N4O2/c1-4-9-24-18-6-5-16(21-8-7-15(2)3)14-17(18)19(22-24)20(25)23-10-12-26-13-11-23/h4,15-16,21H,1,5-14H2,2-3H3
• InChIKey: CHCZFTCBIDNEOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-N-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8508197
• LogD (pH = 7.4): -0.0905807
• Log P: 2.363944
• Molar Refractivity: 115.7359 cm^3
• Polarizability: 39.80687 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -3.8
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6