1-(3-methylpyridin-4-yl)-4-(1H-pyrazole-4-carbonyl)piperazine

• ChemBase编号: 826811
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: C(=O)(c1c[nH]nc1)N1CCN(c2c(cncc2)C)CC1
• Canonical SMILES: O=C(c1cn[nH]c1)N1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C14H17N5O/c1-11-8-15-3-2-13(11)18-4-6-19(7-5-18)14(20)12-9-16-17-10-12/h2-3,8-10H,4-7H2,1H3,(H,16,17)
• InChIKey: JJHQEKHJRZIVDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-(1H-pyrazole-4-carbonyl)piperazine
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-(1H-pyrazole-4-carbonyl)piperazine
• 别名: 1-(3-methylpyridin-4-yl)-4-(1H-pyrazol-4-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 10.028873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37506682
• LogD (pH = 7.4): -0.31458592
• Log P: 0.24585454
• 摩尔折射率: 78.0501 cm^3
• 极化性: 28.227217 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.17
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2