5-{[3-(dimethylamino)-2,2-dimethylpropyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 652979
• Molecular Formular: C22H35N5O2
• Molecular Mass: 401.5456
• Monoisotopic Mass: 401.27907539
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(CN(C)C)(C)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(CC(CNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C)(C)C)C
• InChI: InChI=1S/C22H35N5O2/c1-22(2,15-25(3)4)14-23-16-9-10-19-18(12-16)20(24-27(19)6)21(28)26(5)13-17-8-7-11-29-17/h7-8,11,16,23H,9-10,12-15H2,1-6H3
• InChIKey: VIHGBGBQAAQAPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.621572
• LogD (pH = 7.4): -1.2026932
• Log P: 2.0752757
• Molar Refractivity: 127.7238 cm^3
• Polarizability: 44.304745 Å^3
• Polar Surface Area: 66.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.56
• LOG S: -2.77
• Polar Surface Area: 66.54 Å^2
• Rotatable Bonds: 7