N,N-dimethyl-1-(prop-2-en-1-yl)-5-{[2-(thiophen-2-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 546175
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCc1sccc1)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1cccs1)C(=O)N(C)C
• InChI: InChI=1S/C19H26N4OS/c1-4-11-23-17-8-7-14(20-10-9-15-6-5-12-25-15)13-16(17)18(21-23)19(24)22(2)3/h4-6,12,14,20H,1,7-11,13H2,2-3H3
• InChIKey: RBTFGMMUSDZZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-(prop-2-en-1-yl)-5-{[2-(thiophen-2-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N,N-dimethyl-1-(prop-2-en-1-yl)-5-{[2-(thiophen-2-yl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-allyl-N,N-dimethyl-5-{[2-(2-thienyl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30555624
• LogD (pH = 7.4): 0.5806682
• Log P: 2.897542
• Molar Refractivity: 114.6071 cm^3
• Polarizability: 38.800613 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -4.65
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7