3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1-methyl-1H-indazole

• ChemBase ID: 585774
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(nn(c2c1cccc2)C)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1nn(c2c1cccc2)C)C
• InChI: InChI=1S/C21H30N4O/c1-15(2)19-14-25(12-6-11-24(19)13-16-9-10-16)21(26)20-17-7-4-5-8-18(17)23(3)22-20/h4-5,7-8,15-16,19H,6,9-14H2,1-3H3
• InChIKey: VGECGFSTTPBKDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1-methyl-1H-indazole
• IUPAC Traditional name: 3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-1-methylindazole
• Synonyms: 3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-1-methyl-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.27465543
• LogD (pH = 7.4): 1.053094
• Log P: 3.0955534
• Molar Refractivity: 116.0608 cm^3
• Polarizability: 41.43116 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.51
• LOG S: -3.93
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4