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

• ChemBase编号: 795456
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nc(oc1C)C)C(=O)NCc1nn2c(c1)CN(C1CCCCC1)CCC2
• Canonical SMILES: Cc1oc(c(n1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)C
• InChI: InChI=1S/C20H29N5O2/c1-14-19(22-15(2)27-14)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: LGISZHHVARNGHY-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)-2,5-dimethyl-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)-2,5-dimethyl-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]-2,5-dimethyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.202197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1059917
• LogD (pH = 7.4): 0.66724354
• Log P: 1.4808382
• 摩尔折射率: 115.2855 cm^3
• 极化性: 39.344505 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