1-benzyl-5-[(furan-2-ylmethyl)(methyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 848592
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)N(Cc1occc1)C)C(=O)N(C)C
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C)Cc1ccco1
• InChI: InChI=1S/C23H28N4O2/c1-25(2)23(28)22-20-14-18(26(3)16-19-10-7-13-29-19)11-12-21(20)27(24-22)15-17-8-5-4-6-9-17/h4-10,13,18H,11-12,14-16H2,1-3H3
• InChIKey: TZZJZQSGRVBNOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-[(furan-2-ylmethyl)(methyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-benzyl-5-[(furan-2-ylmethyl)(methyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-benzyl-5-[(2-furylmethyl)(methyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.23743549
• LogD (pH = 7.4): 1.9843599
• Log P: 3.1325173
• Molar Refractivity: 125.9873 cm^3
• Polarizability: 43.160007 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.88
• LOG S: -3.89
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 6