1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase ID: 647160
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: c1(C(=O)N2CCN(c3cc(ncc3)C)CCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C19H27N5O/c1-4-8-24-14-18(16(3)21-24)19(25)23-10-5-9-22(11-12-23)17-6-7-20-15(2)13-17/h6-7,13-14H,4-5,8-12H2,1-3H3
• InChIKey: OGICVHZWQGMASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(3-methyl-1-propylpyrazole-4-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• Synonyms: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.45
• LOG S: -2.93
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 111.5459 cm^3
• Polarizability: 37.25817 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.026374357
• LogD (pH = 7.4): 0.16870542
• Log P: 1.4216961