5-hydroxy-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}pyrazine-2-carboxamide

• ChemBase编号: 368135
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(c(c(cn1)C(NC(=O)c1ncc(nc1)O)C)C)c1c(C)cccc1
• Canonical SMILES: Oc1cnc(cn1)C(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C18H19N5O2/c1-11-6-4-5-7-16(11)23-13(3)14(8-21-23)12(2)22-18(25)15-9-20-17(24)10-19-15/h4-10,12H,1-3H3,(H,20,24)(H,22,25)
• InChIKey: AIGRQCOELQIHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.706285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.228689
• LogD (pH = 7.4): 2.2266994
• Log P: 2.228809
• 摩尔折射率: 95.2257 cm^3
• 极化性: 35.867138 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.63
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4