methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[5-(pyridin-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine

• ChemBase编号: 418018
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c12n(nc(c1)CN(Cc1nc(on1)C)C)CCCN(C2)Cc1cnccc1
• Canonical SMILES: CN(Cc1noc(n1)C)Cc1nn2c(c1)CN(CCC2)Cc1cccnc1
• InChI: InChI=1S/C19H25N7O/c1-15-21-19(23-27-15)14-24(2)12-17-9-18-13-25(7-4-8-26(18)22-17)11-16-5-3-6-20-10-16/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3
• InChIKey: AWDVYXLBXGNNAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.196955
• LogD (pH = 7.4): 0.47153467
• Log P: 0.8308934
• 摩尔折射率: 115.9343 cm^3
• 极化性: 39.2709 Å^3
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.33
• LOG S: -0.6
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 6