3-(azepane-1-carbonyl)-N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 603862
• Molecular Formular: C20H27ClN4OS
• Molecular Mass: 406.97258
• Monoisotopic Mass: 406.15941018
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1sc(cc1)Cl)C(=O)N1CCCCCC1
• Canonical SMILES: Clc1ccc(s1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H27ClN4OS/c1-24-17-8-6-14(22-13-15-7-9-18(21)27-15)12-16(17)19(23-24)20(26)25-10-4-2-3-5-11-25/h7,9,14,22H,2-6,8,10-13H2,1H3
• InChIKey: VSLOJYRHNCMANC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-(1-azepanylcarbonyl)-N-[(5-chloro-2-thienyl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0038706
• LogD (pH = 7.4): 2.5914176
• Log P: 3.9426064
• Molar Refractivity: 121.2867 cm^3
• Polarizability: 42.107525 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -5.58
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4