1-[(5-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3,3-dimethylurea

• ChemBase ID: 419962
• Molecular Formular: C18H29N7O2
• Molecular Mass: 375.46856
• Monoisotopic Mass: 375.2382732
• SMILES: c1(c(nn(c1)CCO)C)CN1Cc2n(nc(c2)CNC(=O)N(C)C)CCC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C)C
• InChI: InChI=1S/C18H29N7O2/c1-14-15(12-24(20-14)7-8-26)11-23-5-4-6-25-17(13-23)9-16(21-25)10-19-18(27)22(2)3/h9,12,26H,4-8,10-11,13H2,1-3H3,(H,19,27)
• InChIKey: OKEYZKWBCWSHKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[(5-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3,3-dimethylurea
• Synonyms: N'-[(5-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.528054
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9797037
• LogD (pH = 7.4): -1.4006892
• Log P: -1.1155666
• Molar Refractivity: 126.5429 cm^3
• Polarizability: 39.187626 Å^3
• Polar Surface Area: 91.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.65
• LOG S: -1.84
• Polar Surface Area: 91.45 Å^2
• Rotatable Bonds: 6