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

• ChemBase编号: 683291
• 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)c1c(onc1)CC)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCc1oncc1C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H29N5O2/c1-2-19-18(13-22-27-19)20(26)21-12-15-11-17-14-24(9-6-10-25(17)23-15)16-7-4-3-5-8-16/h11,13,16H,2-10,12,14H2,1H3,(H,21,26)
• InChIKey: VTJNKVOAXUJWBS-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-1,2-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-1,2-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-ethylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.024686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6697307
• LogD (pH = 7.4): 1.1035041
• Log P: 1.9170996
• 摩尔折射率: 116.4734 cm^3
• 极化性: 39.418304 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: 1.99
• LOG S: -3.61
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5