N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 601322
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c12n(nc(c1)CNC(=O)Cc1nc(sc1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H25N5O2S/c1-13-21-16(12-27-13)9-18(25)20-10-15-8-17-11-23(6-3-7-24(17)22-15)19(26)14-4-2-5-14/h8,12,14H,2-7,9-11H2,1H3,(H,20,25)
• InChIKey: GVBAEQBEZSBDQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.594592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6289459
• LogD (pH = 7.4): 0.63031465
• Log P: 0.63033235
• 摩尔折射率: 113.9434 cm^3
• 极化性: 39.374588 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -3.0
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5