N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 688032
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1c(noc1CC(C)C)CN(C(=O)CCc1nn2c(c1)CNCCC2)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)CCc1nn2c(c1)CNCCC2)C)C
• InChI: InChI=1S/C18H28N6O2/c1-13(2)9-17-20-16(22-26-17)12-23(3)18(25)6-5-14-10-15-11-19-7-4-8-24(15)21-14/h10,13,19H,4-9,11-12H2,1-3H3
• InChIKey: LNOSRNFLLILBHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0563793
• LogD (pH = 7.4): -0.3833986
• Log P: 0.8921374
• 摩尔折射率: 111.0403 cm^3
• 极化性: 37.65617 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.19
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7