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

• ChemBase编号: 597866
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: c12n(nc(c1)CNC(=O)c1c(Cl)cccc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccccc1Cl)C1CCC1
• InChI: InChI=1S/C20H23ClN4O2/c21-18-8-2-1-7-17(18)19(26)22-12-15-11-16-13-24(9-4-10-25(16)23-15)20(27)14-5-3-6-14/h1-2,7-8,11,14H,3-6,9-10,12-13H2,(H,22,26)
• InChIKey: AIHBZUBQUOCGAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.424499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0864751
• LogD (pH = 7.4): 2.086503
• Log P: 2.0865037
• 摩尔折射率: 115.4197 cm^3
• 极化性: 39.640358 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.28
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4