2-(4-chloro-3-methyl-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: 534026
• 分子式: C18H27ClN6O
• 平均质量: 378.89958
• 单一同位素质量: 378.19348719
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Cn1cc(c(n1)C)Cl)C
• InChI: InChI=1S/C18H27ClN6O/c1-13(2)9-23-5-4-6-25-16(10-23)7-15(22-25)8-20-18(26)12-24-11-17(19)14(3)21-24/h7,11,13H,4-6,8-10,12H2,1-3H3,(H,20,26)
• InChIKey: BSEOTVRZDBWIDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-methyl-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-chloro-3-methylpyrazol-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-3-methyl-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: 12.781035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6057807
• LogD (pH = 7.4): 0.14775378
• Log P: 1.2591784
• 摩尔折射率: 125.2158 cm^3
• 极化性: 39.40612 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: 1.66
• LOG S: -3.38
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6