N-(cyclopropylmethyl)-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 845727
• Molecular Formular: C19H28N4OS
• Molecular Mass: 360.51682
• Monoisotopic Mass: 360.19838254
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC1CC1)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC1CC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C19H28N4OS/c1-2-7-23-17-6-5-15(20-13-14-3-4-14)12-16(17)18(21-23)19(24)22-8-10-25-11-9-22/h2,14-15,20H,1,3-13H2
• InChIKey: HWFMOGQOFZRZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-(cyclopropylmethyl)-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-N-(cyclopropylmethyl)-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1012635
• LogD (pH = 7.4): -0.33801183
• Log P: 2.1132624
• Molar Refractivity: 115.5413 cm^3
• Polarizability: 39.605072 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -4.55
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6