N-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide

• ChemBase ID: 416520
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1CN(C/C=C/c2occc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)NCC1CCCN(C1)C/C=C/c1ccco1
• InChI: InChI=1S/C21H24N4O2/c26-21(20-18-9-1-2-10-19(18)23-24-20)22-14-16-6-3-11-25(15-16)12-4-7-17-8-5-13-27-17/h1-2,4-5,7-10,13,16H,3,6,11-12,14-15H2,(H,22,26)(H,23,24)/b7-4+
• InChIKey: LANWZQIFKYOMQT-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide
• Synonyms: N-({1-[(2E)-3-(2-furyl)-2-propen-1-yl]-3-piperidinyl}methyl)-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.22999
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.39308485
• LogD (pH = 7.4): 2.1241121
• Log P: 2.4662664
• Molar Refractivity: 107.1686 cm^3
• Polarizability: 41.15567 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.27
• LOG S: -4.76
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6