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

• ChemBase编号: 839005
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c12n(nc(c1)CNC(=O)c1c(ccc(c1)Cl)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1cc(Cl)ccc1C)C
• InChI: InChI=1S/C20H27ClN4O/c1-14(2)12-24-7-4-8-25-18(13-24)10-17(23-25)11-22-20(26)19-9-16(21)6-5-15(19)3/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H,22,26)
• InChIKey: OETQPOPFJFAZCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.683956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52815074
• LogD (pH = 7.4): 2.2815502
• Log P: 3.3929691
• 摩尔折射率: 117.9337 cm^3
• 极化性: 40.476406 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.98
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5