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

• ChemBase编号: 707345
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c12n(nc(c1)CNC(=O)c1ncoc1CC)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCc1ocnc1C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H29N5O2/c1-2-18-19(22-14-27-18)20(26)21-12-15-11-17-13-24(9-6-10-25(17)23-15)16-7-4-3-5-8-16/h11,14,16H,2-10,12-13H2,1H3,(H,21,26)
• InChIKey: HJXYUXXXICJIMY-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-ethyl-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-ethyl-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-ethyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.030245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70653397
• LogD (pH = 7.4): 1.0667012
• Log P: 1.8802959
• 摩尔折射率: 115.3688 cm^3
• 极化性: 39.418823 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.45
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5