5-hydroxy-N-{1-[(4-methylphenyl)methyl]cyclopropyl}pyrazine-2-carboxamide

• ChemBase编号: 832889
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: C1(NC(=O)c2ncc(nc2)O)(CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CC1(CC1)NC(=O)c1cnc(cn1)O
• InChI: InChI=1S/C16H17N3O2/c1-11-2-4-12(5-3-11)8-16(6-7-16)19-15(21)13-9-18-14(20)10-17-13/h2-5,9-10H,6-8H2,1H3,(H,18,20)(H,19,21)
• InChIKey: SKFXOOABGDBEGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.706969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2048223
• LogD (pH = 7.4): 2.2027435
• Log P: 2.2048488
• 摩尔折射率: 79.1513 cm^3
• 极化性: 29.987907 Å^3
• 极化表面积: 75.11 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: 2
• Log P: 1.97
• LOG S: -2.95
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4