1-ethyl-N-(furan-2-ylmethyl)-N-methyl-5-[(pyridin-4-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 561902
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1ccncc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccncc1)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C22H27N5O2/c1-3-27-20-7-6-17(24-14-16-8-10-23-11-9-16)13-19(20)21(25-27)22(28)26(2)15-18-5-4-12-29-18/h4-5,8-12,17,24H,3,6-7,13-15H2,1-2H3
• InChIKey: VDIGIBZNNTYHLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2036453
• LogD (pH = 7.4): 0.16936313
• Log P: 1.888605
• Molar Refractivity: 123.2843 cm^3
• Polarizability: 42.266373 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.07
• LOG S: -4.03
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6