1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-4-(pyridin-4-yl)piperazine

• ChemBase编号: 720030
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CCN(c2ccncc2)CC1
• Canonical SMILES: O=C(c1c(C)n[nH]c1C1CC1)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C17H21N5O/c1-12-15(16(20-19-12)13-2-3-13)17(23)22-10-8-21(9-11-22)14-4-6-18-7-5-14/h4-7,13H,2-3,8-11H2,1H3,(H,19,20)
• InChIKey: KYUTZJWQDYOMNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-4-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)-4-(pyridin-4-yl)piperazine
• 别名: 1-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-4-pyridin-4-ylpiperazine

理论计算性质

JChem

• LogD (pH = 7.4): 0.01604785
• Log P: 0.8506904
• 摩尔折射率: 89.9435 cm^3
• 极化性: 32.93407 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.849079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1327385

Provided by Chembridge

• Log P: 0.68
• LOG S: -2.05
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1