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

• ChemBase编号: 545228
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c(nc(o1)C)C)C(=O)NCc1nn2c(c1)CN(C1CCCCC1)CCC2
• Canonical SMILES: Cc1nc(c(o1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)C
• InChI: InChI=1S/C20H29N5O2/c1-14-19(27-15(2)22-14)20(26)21-12-16-11-18-13-24(9-6-10-25(18)23-16)17-7-4-3-5-8-17/h11,17H,3-10,12-13H2,1-2H3,(H,21,26)
• InChIKey: WREWFBJGSGMPQP-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)-2,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.783046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6400328
• LogD (pH = 7.4): 0.13320316
• Log P: 0.94679785
• 摩尔折射率: 114.9768 cm^3
• 极化性: 39.34395 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: 0.96
• LOG S: -2.73
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4