3-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 694333
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1occc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCCCCC1)Cc1ccco1
• InChI: InChI=1S/C21H30N4O2/c1-23(15-17-8-7-13-27-17)16-9-10-19-18(14-16)20(22-24(19)2)21(26)25-11-5-3-4-6-12-25/h7-8,13,16H,3-6,9-12,14-15H2,1-2H3
• InChIKey: IBXYLLBPNIFPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-(1-azepanylcarbonyl)-N-(2-furylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.19666
• LogD (pH = 7.4): 1.5492013
• Log P: 2.702979
• Molar Refractivity: 118.1177 cm^3
• Polarizability: 40.21196 Å^3
• Polar Surface Area: 54.51 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 2.07
• LOG S: -3.47
• Polar Surface Area: 54.51 Å^2