N-methyl-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 855361
• Molecular Formular: C22H31N5OS
• Molecular Mass: 413.57944
• Monoisotopic Mass: 413.22493164
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1cscc1)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1cscc1)C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C22H31N5OS/c1-4-8-27-20-6-5-18(25(3)15-17-7-13-29-16-17)14-19(20)21(23-27)22(28)26-11-9-24(2)10-12-26/h4,7,13,16,18H,1,5-6,8-12,14-15H2,2-3H3
• InChIKey: IMDKVBDIMPXZRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-methyl-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-N-methyl-3-[(4-methyl-1-piperazinyl)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): -1.586516
• LogD (pH = 7.4): 1.1930413
• Log P: 2.706609
• Molar Refractivity: 131.3024 cm^3
• Polarizability: 45.198715 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.76
• LOG S: -2.62
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6