N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 357624
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c12n(nc(c1)CNC(=O)c1ncoc1C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1ncoc1C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H27N5O2/c1-14-18(21-13-26-14)19(25)20-11-15-10-17-12-23(8-5-9-24(17)22-15)16-6-3-2-4-7-16/h10,13,16H,2-9,11-12H2,1H3,(H,20,25)
• InChIKey: PFFZEPRQEFBJKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.068596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2290564
• LogD (pH = 7.4): 0.5441788
• Log P: 1.3577735
• 摩尔折射率: 110.8448 cm^3
• 极化性: 37.583424 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.9
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4