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

• ChemBase ID: 516452
• Molecular Formular: C22H33N5OS
• Molecular Mass: 415.59532
• Monoisotopic Mass: 415.2405817
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1cscc1)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1ccsc1)C)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C22H33N5OS/c1-4-27-20-7-6-18(25(3)15-17-8-13-29-16-17)14-19(20)21(23-27)22(28)26-10-5-9-24(2)11-12-26/h8,13,16,18H,4-7,9-12,14-15H2,1-3H3
• InChIKey: KCDHGXGGGZZKIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8757606
• LogD (pH = 7.4): 0.486704
• Log P: 2.3921268
• Molar Refractivity: 131.7537 cm^3
• Polarizability: 45.362404 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.16
• LOG S: -2.53
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4