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

• ChemBase ID: 469193
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CC=C)CC=C)C(=O)N(Cc1occc1)C
• Canonical SMILES: C=CCN(C1CCc2c(C1)c(nn2CC)C(=O)N(Cc1ccco1)C)CC=C
• InChI: InChI=1S/C22H30N4O2/c1-5-12-25(13-6-2)17-10-11-20-19(15-17)21(23-26(20)7-3)22(27)24(4)16-18-9-8-14-28-18/h5-6,8-9,14,17H,1-2,7,10-13,15-16H2,3-4H3
• InChIKey: QNUQVQUWHFCZIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5866819
• LogD (pH = 7.4): 2.3608146
• Log P: 3.227352
• Molar Refractivity: 124.4487 cm^3
• Polarizability: 42.292217 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.62
• LOG S: -2.86
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 8