4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide

• ChemBase编号: 694504
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)NCc2nn3c(c2)CNCCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1noc(n1)C1CC1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H22N6O2/c27-19(22-11-16-10-17-12-21-8-1-9-26(17)24-16)14-4-2-13(3-5-14)18-23-20(28-25-18)15-6-7-15/h2-5,10,15,21H,1,6-9,11-12H2,(H,22,27)
• InChIKey: UKUMIGMMQYIJLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.092772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3246367
• LogD (pH = 7.4): 0.35415545
• Log P: 1.6122966
• 摩尔折射率: 126.9159 cm^3
• 极化性: 39.602074 Å^3
• 极化表面积: 97.87 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: 6
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.05
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 5