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

• ChemBase ID: 504711
• Molecular Formular: C26H38N4O2
• Molecular Mass: 438.60552
• Monoisotopic Mass: 438.29947648
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC1C2CC3CC1CC(C2)C3)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC1C2CC3CC1CC(C2)C3)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H38N4O2/c1-2-5-30-24-4-3-21(15-22(24)25(28-30)26(31)29-6-8-32-9-7-29)27-16-23-19-11-17-10-18(13-19)14-20(23)12-17/h2,17-21,23,27H,1,3-16H2
• InChIKey: CIVBTBYZQFQQPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-2-ylmethyl)-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-(adamantan-2-ylmethyl)-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-(2-adamantylmethyl)-1-allyl-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): -0.1381574
• LogD (pH = 7.4): 0.44393605
• Log P: 3.0879338
• Molar Refractivity: 137.6487 cm^3
• Polarizability: 48.669346 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.86
• LOG S: -5.09
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6