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

• ChemBase ID: 575752
• Molecular Formular: C27H37N5OS
• Molecular Mass: 479.68058
• Monoisotopic Mass: 479.27188183
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NC1CCN(Cc2ccccc2)CC1)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NC1CCN(CC1)Cc1ccccc1)C(=O)N1CCSCC1
• InChI: InChI=1S/C27H37N5OS/c1-2-12-32-25-9-8-23(19-24(25)26(29-32)27(33)31-15-17-34-18-16-31)28-22-10-13-30(14-11-22)20-21-6-4-3-5-7-21/h2-7,22-23,28H,1,8-20H2
• InChIKey: VQUJKYSNMMCFJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-N-(1-benzyl-4-piperidinyl)-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9581687
• LogD (pH = 7.4): 0.28269958
• Log P: 3.0839643
• Molar Refractivity: 153.663 cm^3
• Polarizability: 54.412163 Å^3
• Polar Surface Area: 53.4 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: 2.17
• LOG S: -5.13
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7