N-(furan-2-ylmethyl)-5-{[(1-hydroxycyclohexyl)methyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 615107
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(O)CCCCC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCC1(O)CCCCC1)CC2)C)Cc1ccco1
• InChI: InChI=1S/C22H32N4O3/c1-25(14-17-7-6-12-29-17)21(27)20-18-13-16(8-9-19(18)26(2)24-20)23-15-22(28)10-4-3-5-11-22/h6-7,12,16,23,28H,3-5,8-11,13-15H2,1-2H3
• InChIKey: TUVLHSNHZHDANN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-5-{[(1-hydroxycyclohexyl)methyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-5-{[(1-hydroxycyclohexyl)methyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-(2-furylmethyl)-5-{[(1-hydroxycyclohexyl)methyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.421447
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1211344
• LogD (pH = 7.4): -0.06008649
• Log P: 2.0579336
• Molar Refractivity: 123.2761 cm^3
• Polarizability: 42.68741 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.56
• LOG S: -4.3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 6