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

• ChemBase编号: 562095
• 分子式: C17H25ClN6O
• 平均质量: 364.873
• 单一同位素质量: 364.17783713
• SMILES: c12n(nc(c1)CNC(=O)Cn1ncc(c1)Cl)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Cn1ncc(c1)Cl)C
• InChI: InChI=1S/C17H25ClN6O/c1-13(2)9-22-4-3-5-24-16(11-22)6-15(21-24)8-19-17(25)12-23-10-14(18)7-20-23/h6-7,10,13H,3-5,8-9,11-12H2,1-2H3,(H,19,25)
• InChIKey: HCBKXXAACMHAEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.718401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7370232
• LogD (pH = 7.4): 0.016385015
• Log P: 1.1278082
• 摩尔折射率: 120.6243 cm^3
• 极化性: 37.647182 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.88
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6