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

• ChemBase编号: 758156
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c12n(nc(c1)CNC(=O)c1nocc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1nocc1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C18H25N5O2/c24-18(17-7-10-25-21-17)19-12-14-11-16-13-22(8-4-9-23(16)20-14)15-5-2-1-3-6-15/h7,10-11,15H,1-6,8-9,12-13H2,(H,19,24)
• InChIKey: YCLOTZIULGDZSJ-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)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,2-oxazole-3-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.139523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.005962
• LogD (pH = 7.4): 0.76726645
• Log P: 1.5808662
• 摩尔折射率: 106.4277 cm^3
• 极化性: 35.82661 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: 0.78
• LOG S: -2.37
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4