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

• ChemBase编号: 417021
• 分子式: C17H23N7OS
• 平均质量: 373.47582
• 单一同位素质量: 373.16847939
• SMILES: c12n(nc(c1)CN(Cc1oncc1)C)CCCN(Cc1c(nns1)C)C2
• Canonical SMILES: CN(Cc1ccno1)Cc1nn2c(c1)CN(CCC2)Cc1snnc1C
• InChI: InChI=1S/C17H23N7OS/c1-13-17(26-21-19-13)12-23-6-3-7-24-15(10-23)8-14(20-24)9-22(2)11-16-4-5-18-25-16/h4-5,8H,3,6-7,9-12H2,1-2H3
• InChIKey: IMAGHUHDAUTJDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5570427
• LogD (pH = 7.4): 0.7076638
• Log P: 0.75984716
• 摩尔折射率: 113.5168 cm^3
• 极化性: 38.010647 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: 0.06
• LOG S: -2.28
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 6