2-ethyl-5-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 397896
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2cnc(nc2)CC)CC1)c1c(C)cccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C22H25N5O/c1-3-20-23-12-17(13-24-20)22(28)27-10-8-16(9-11-27)21-19(14-25-26-21)18-7-5-4-6-15(18)2/h4-7,12-14,16H,3,8-11H2,1-2H3,(H,25,26)
• InChIKey: CYTUFQVSSAZYRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 2-ethyl-5-({4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 14.351173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9794104
• LogD (pH = 7.4): 2.979488
• Log P: 2.9794888
• 摩尔折射率: 111.4503 cm^3
• 极化性: 42.580353 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.9
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4