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

• ChemBase编号: 353528
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1c(noc1C1CCC1)CN(Cc1nn2c(c1)CN(C(=O)CC)CCC2)C
• Canonical SMILES: CCC(=O)N1CCCn2c(C1)cc(n2)CN(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C19H28N6O2/c1-3-18(26)24-8-5-9-25-16(12-24)10-15(21-25)11-23(2)13-17-20-19(27-22-17)14-6-4-7-14/h10,14H,3-9,11-13H2,1-2H3
• InChIKey: KJUXEUWUEIQVQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
• IUPAC传统名: 1-[2-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
• 别名: 1-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-[(5-propionyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4150519
• LogD (pH = 7.4): 1.4360287
• Log P: 1.4363028
• 摩尔折射率: 114.3769 cm^3
• 极化性: 38.847794 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.55
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6