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

• ChemBase编号: 571366
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1c(onc1CCNC(=O)CCc1nn2c(c1)CNCCC2)c1ccccc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H24N6O2/c27-19(8-7-16-13-17-14-21-10-4-12-26(17)24-16)22-11-9-18-23-20(28-25-18)15-5-2-1-3-6-15/h1-3,5-6,13,21H,4,7-12,14H2,(H,22,27)
• InChIKey: XLAAZAOUSDLLTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.309549
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6349863
• LogD (pH = 7.4): 0.037994433
• Log P: 1.3135306
• 摩尔折射率: 127.7274 cm^3
• 极化性: 40.619686 Å^3
• 极化表面积: 97.87 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: 2
• Log P: 0.6
• LOG S: -2.49
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 7