1-ethyl-N-(furan-2-ylmethyl)-N-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 678211
• Molecular Formular: C22H33N5O2
• Molecular Mass: 399.52972
• Monoisotopic Mass: 399.26342532
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1occc1)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1ccco1)C)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C22H33N5O2/c1-4-27-20-9-8-17(25(3)16-18-7-5-14-29-18)15-19(20)21(23-27)22(28)26-11-6-10-24(2)12-13-26/h5,7,14,17H,4,6,8-13,15-16H2,1-3H3
• InChIKey: ZHGVIUSHYWIISJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-ethyl-N-(2-furylmethyl)-N-methyl-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.38027
• LogD (pH = 7.4): 0.06270771
• Log P: 1.6719315
• Molar Refractivity: 127.0388 cm^3
• Polarizability: 43.57924 Å^3
• Polar Surface Area: 57.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.23
• LOG S: -1.96
• Polar Surface Area: 57.75 Å^2
• Rotatable Bonds: 4