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

• ChemBase ID: 783102
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1nc(sc1)C)C)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1csc(n1)C)C)C(=O)N(C)C
• InChI: InChI=1S/C19H27N5OS/c1-6-9-24-17-8-7-15(23(5)11-14-12-26-13(2)20-14)10-16(17)18(21-24)19(25)22(3)4/h6,12,15H,1,7-11H2,2-5H3
• InChIKey: JXEMGWQYHHIKLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.07345759
• LogD (pH = 7.4): 1.6546328
• Log P: 1.9423769
• Molar Refractivity: 117.2734 cm^3
• Polarizability: 39.77239 Å^3
• Polar Surface Area: 54.26 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: 1.22
• LOG S: -3.5
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6