1-(2-{[(5-ethyl-1,3,4-oxadiazol-2-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one

• ChemBase编号: 573192
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: c12n(nc(c1)CNc1oc(nn1)CC)CCCN(C2)C(=O)C
• Canonical SMILES: CCc1nnc(o1)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C14H20N6O2/c1-3-13-16-17-14(22-13)15-8-11-7-12-9-19(10(2)21)5-4-6-20(12)18-11/h7H,3-6,8-9H2,1-2H3,(H,15,17)
• InChIKey: RRZTZWHCJSUNQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(5-ethyl-1,3,4-oxadiazol-2-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[(5-ethyl-1,3,4-oxadiazol-2-yl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-ethyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 9.796961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8542034
• LogD (pH = 7.4): -0.855805
• Log P: -0.85415363
• 摩尔折射率: 94.2999 cm^3
• 极化性: 30.036612 Å^3
• 极化表面积: 89.08 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: -0.67
• LOG S: -2.16
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4