3-[4-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 833178
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CC(=O)N(c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)N1CCN(CC1=O)C(=O)c1[nH]nc2c1CC(C)CC2
• InChI: InChI=1S/C20H21N5O2/c1-13-5-6-17-16(9-13)19(23-22-17)20(27)24-7-8-25(18(26)12-24)15-4-2-3-14(10-15)11-21/h2-4,10,13H,5-9,12H2,1H3,(H,22,23)
• InChIKey: BRTNWHMHCZPPKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 3-[4-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• 别名: 3-{4-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.219599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5694349
• LogD (pH = 7.4): 1.5694697
• Log P: 1.5695351
• 摩尔折射率: 101.3321 cm^3
• 极化性: 37.582344 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -3.0
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 2