2-[4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 604076
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2c(C#N)cccc2)cc(n[nH]1)C1CC1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C19H19N5O2/c1-12-10-24(17-5-3-2-4-14(17)9-20)18(25)11-23(12)19(26)16-8-15(21-22-16)13-6-7-13/h2-5,8,12-13H,6-7,10-11H2,1H3,(H,21,22)
• InChIKey: QUQBHMGNABAXNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• 别名: 2-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 9.673399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2839712
• LogD (pH = 7.4): 1.2818348
• Log P: 1.2840873
• 摩尔折射率: 96.1346 cm^3
• 极化性: 35.82431 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.53
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 3