2-chloro-3-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}benzamide

• ChemBase编号: 746601
• 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(c(ccc1)C)Cl)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1cccc(c1Cl)C)C
• InChI: InChI=1S/C20H27ClN4O/c1-14(2)12-24-8-5-9-25-17(13-24)10-16(23-25)11-22-20(26)18-7-4-6-15(3)19(18)21/h4,6-7,10,14H,5,8-9,11-13H2,1-3H3,(H,22,26)
• InChIKey: OPFCHOLFUKRAFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3-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: 2-chloro-3-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}benzamide
• 别名: 2-chloro-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.509544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5281509
• LogD (pH = 7.4): 2.2815502
• Log P: 3.3929691
• 摩尔折射率: 117.9337 cm^3
• 极化性: 40.495274 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: 2.9
• LOG S: -4.41
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5