5-{[(5-chlorothiophen-2-yl)methyl]amino}-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 324595
• Molecular Formular: C20H22ClN5OS
• Molecular Mass: 415.93958
• Monoisotopic Mass: 415.12335903
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1sc(cc1)Cl)C(=O)NCc1ccncc1
• Canonical SMILES: Clc1ccc(s1)CNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccncc1
• InChI: InChI=1S/C20H22ClN5OS/c1-26-17-4-2-14(23-12-15-3-5-18(21)28-15)10-16(17)19(25-26)20(27)24-11-13-6-8-22-9-7-13/h3,5-9,14,23H,2,4,10-12H2,1H3,(H,24,27)
• InChIKey: QFEUYAZEZOANJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(5-chlorothiophen-2-yl)methyl]amino}-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-{[(5-chlorothiophen-2-yl)methyl]amino}-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-{[(5-chloro-2-thienyl)methyl]amino}-1-methyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.229034
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11783526
• LogD (pH = 7.4): 1.5775884
• Log P: 2.9307964
• Molar Refractivity: 122.1027 cm^3
• Polarizability: 42.32625 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.91
• LOG S: -5.54
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6